4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

C42H44ClN7O5 — CID 135148087

About 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135148087) has the molecular formula C42H44ClN7O5 and a molecular weight of 762.31 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 135148087
• Molecular Formula: C42H44ClN7O5
• Molecular Weight: 762.31 g/mol
• Exact Mass: 761.31
• IUPAC Name: 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CC[C@@H](O)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)c1Cl
• InChI: InChI=1S/C42H44ClN7O5/c1-24-30(5-3-6-31(24)41-47-34-18-26(17-28(19-44)38(34)55-41)21-49-15-13-29(51)22-49)32-7-4-8-33(37(32)43)46-40(52)39-45-35-23-50(16-14-36(35)48(39)2)20-25-9-11-27(12-10-25)42(53)54/h3-8,17-18,25,27,29,51H,9-16,20-23H2,1-2H3,(H,46,52)(H,53,54)/t25?,27?,29-/m1/s1
• InChIKey: MOFYCVGRUWOFEO-CICLSPSMSA-N
• XLogP: 6.80
• TPSA: 160.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.31
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 135148087) is 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](O)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)c1Cl.

What is the InChIKey of 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is MOFYCVGRUWOFEO-CICLSPSMSA-N. The full InChI is InChI=1S/C42H44ClN7O5/c1-24-30(5-3-6-31(24)41-47-34-18-26(17-28(19-44)38(34)55-41)21-49-15-13-29(51)22-49)32-7-4-8-33(37(32)43)46-40(52)39-45-35-23-50(16-14-36(35)48(39)2)20-25-9-11-27(12-10-25)42(53)54/h3-8,17-18,25,27,29,51H,9-16,20-23H2,1-2H3,(H,46,52)(H,53,54)/t25?,27?,29-/m1/s1.

What are the key properties of 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?

4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 762.31 g/mol, XLogP of 6.80, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135148087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).