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INCB3344

CAT: 0607-A3494-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-A3494-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CCR2 chemokine receptor antagonist
CAS Number
1262238-11-8
Product Name Alternative
N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Sequence
INCB 3344; INCB-3344
Field of Research
GPCR G protein CCR2
Purity
0.9801
Form
A solid
Solubility
≥25.9 mg/mL in DMSO; insoluble in H2O; ≥89.8 mg/mL in EtOH
Smiles
CCOC1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
Molecular Formula
C29H34F3N3O6
Molecular Weight
577.24
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CAS Number1262238-11-8
PubChem CID10008367
IUPAC NameN-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC29H34F3N3O6
Molecular Weight577.6
XLogP3.3
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity915
SMILES
CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O
InChI
InChI=1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21?,22-,25-,28?/m0/s1
InChIKey
MZEOSVPWMSEFPW-XYCDVDSTSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(((3S,4S)-1-(4-(Benzo[d][1,3]dioxol-5-yl)-4-hydroxycyclohexyl)-4-ethoxypyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CAS: 1262238-11-8
CID: 10008367
Formula: C29H34F3N3O6
MW: 577.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.6
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass577.23997030
Monoisotopic Mass577.23997030
Topological Polar Surface Area109 Ų
Heavy Atom Count41
Formal Charge0
Complexity915
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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