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Il-17a inhibitor 1

CAT: 0926-CYD46473-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-CYD46473-01Size:1 mg
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CAS Number
2452464-73-0
Smiles
CC1=NON=C1C (=O) NC (C2CCC (CC2) (F) F) C3=CN4C (=N3) C=C (C=N4) C (COC) N5CC (NC5=O) C (F) (F) F
Molecular Formula
C24H27F5N8O4
Molecular Weight
586.5 g/mol
Controlled
No

Chemical Information

IL-17A inhibitor 1
CAS Number2452464-73-0
PubChem CID154642729
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
Molecular FormulaC24H27F5N8O4
Molecular Weight586.5
XLogP1.8
Topological Polar Surface Area140
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity954
SMILES
CC1=NON=C1C(=O)N[C@@H](C2CCC(CC2)(F)F)C3=CN4C(=N3)C=C(C=N4)[C@@H](COC)N5C[C@H](NC5=O)C(F)(F)F
InChI
InChI=1S/C24H27F5N8O4/c1-12-19(35-41-34-12)21(38)33-20(13-3-5-23(25,26)6-4-13)15-9-37-18(31-15)7-14(8-30-37)16(11-40-2)36-10-17(24(27,28)29)32-22(36)39/h7-9,13,16-17,20H,3-6,10-11H2,1-2H3,(H,32,39)(H,33,38)/t16-,17+,20+/m1/s1
InChIKey
MVWVCLAORBNXSD-UWVAXJGDSA-N
Chemical Structure
2D Structure
2D structure of IL-17A inhibitor 1
CAS: 2452464-73-0
CID: 154642729
Formula: C24H27F5N8O4
MW: 586.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight586.5
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass586.20754218
Monoisotopic Mass586.20754218
Topological Polar Surface Area140 Ų
Heavy Atom Count41
Formal Charge0
Complexity954
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes