2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid

C28H25FN6O2 — CID 56960938

IUPAC2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5nc(-n6cncn6)ccc5[nH]4)c(F)c3)cc2)CC1
InChIInChI=1S/C28H25FN6O2/c29-23-14-21(20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-26(36)37)9-10-22(23)27-32-24-11-12-25(33-28(24)34-27)35-16-30-15-31-35/h5-12,14-18H,1-4,13H2,(H,36,37)(H,32,33,34)
InChIKeyOSNIYGVGYQPRAS-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.76
Rot. Bonds6

About 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid (PubChem CID 56960938) has the molecular formula C28H25FN6O2 and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
PubChem CID56960938
Molecular FormulaC28H25FN6O2
Molecular Weight496.55 g/mol
Exact Mass496.20
IUPAC Name2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5nc(-n6cncn6)ccc5[nH]4)c(F)c3)cc2)CC1
InChIInChI=1S/C28H25FN6O2/c29-23-14-21(20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-26(36)37)9-10-22(23)27-32-24-11-12-25(33-28(24)34-27)35-16-30-15-31-35/h5-12,14-18H,1-4,13H2,(H,36,37)(H,32,33,34)
InChIKeyOSNIYGVGYQPRAS-UHFFFAOYSA-N
XLogP5.76
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid (CID 56960938) is 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(-c4nc5nc(-n6cncn6)ccc5[nH]4)c(F)c3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is OSNIYGVGYQPRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O2/c29-23-14-21(20-7-5-19(6-8-20)18-3-1-17(2-4-18)13-26(36)37)9-10-22(23)27-32-24-11-12-25(33-28(24)34-27)35-16-30-15-31-35/h5-12,14-18H,1-4,13H2,(H,36,37)(H,32,33,34).
What are the key properties of 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 496.55 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-fluoro-4-[5-(1,2,4-triazol-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 56960938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).