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PF-4136309

CAT: 1568-C13367-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C13367-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
857679-55-1
Synonyms
INCB8761, PF-04136309
SKU
C13367-5mg
Target
CCR
Applications
GPCR & G Protein
Smiles
OC1 (CCC (CC1) NC2CCN (C2) C (=O) CNC (=O) C3=CC (=CC=C3) C (F) (F) F) C4=NC=C (C=C4) C5=NC=CC=N5
Molecular Formula
C29H31F3N6O3
Additionnal Information
PF-4136309 (INCB8761, PF-04136309) is a potent, selective, and orally bioavailable CCR2 antagonist with an IC50 of 5.2 nM for human CCR2.
Storage Conditions
3 years -20°C powder

Chemical Information

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

See also: Pf-4136309 (annotation moved to).

CAS Number857679-55-1
PubChem CID11192346
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Molecular FormulaC29H31F3N6O3
Molecular Weight568.6
XLogP2.2
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity894
SMILES
C1CN(C[C@H]1NC2CCC(CC2)(C3=NC=C(C=C3)C4=NC=CC=N4)O)C(=O)CNC(=O)C5=CC(=CC=C5)C(F)(F)F
InChI
InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22?,23-,28?/m0/s1
InChIKey
ZNSVOHSYDRPBGI-CBQRAPNFSA-N
Chemical Structure
2D Structure
2D structure of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CAS: 857679-55-1
CID: 11192346
Formula: C29H31F3N6O3
MW: 568.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.6
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass568.24097336
Monoisotopic Mass568.24097336
Topological Polar Surface Area120 Ų
Heavy Atom Count41
Formal Charge0
Complexity894
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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