4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid

C42H47ClN8O4 — CID 135145914

About 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid

4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 135145914) has the molecular formula C42H47ClN8O4 and a molecular weight of 763.34 g/mol. Its IUPAC name is 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 135145914
• Molecular Formula: C42H47ClN8O4
• Molecular Weight: 763.34 g/mol
• Exact Mass: 762.34
• IUPAC Name: 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@](C)(O)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)O)CC2)C3)c1Cl
• InChI: InChI=1S/C42H47ClN8O4/c1-25-30(6-4-8-32(25)46-38-37-28(14-17-44-38)20-26(21-45-37)22-50-19-16-42(2,55)24-50)31-7-5-9-33(36(31)43)48-40(52)39-47-34-23-51(18-15-35(34)49(39)3)29-12-10-27(11-13-29)41(53)54/h4-9,14,17,20-21,27,29,55H,10-13,15-16,18-19,22-24H2,1-3H3,(H,44,46)(H,48,52)(H,53,54)/t27?,29?,42-/m0/s1
• InChIKey: DORJROBXOMQICT-HCKQJFOASA-N
• XLogP: 6.95
• TPSA: 148.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.34
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid (CID 135145914) is 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CC[C@](C)(O)C4)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC(C(=O)O)CC2)C3)c1Cl.

What is the InChIKey of 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DORJROBXOMQICT-HCKQJFOASA-N. The full InChI is InChI=1S/C42H47ClN8O4/c1-25-30(6-4-8-32(25)46-38-37-28(14-17-44-38)20-26(21-45-37)22-50-19-16-42(2,55)24-50)31-7-5-9-33(36(31)43)48-40(52)39-47-34-23-51(18-15-35(34)49(39)3)29-12-10-27(11-13-29)41(53)54/h4-9,14,17,20-21,27,29,55H,10-13,15-16,18-19,22-24H2,1-3H3,(H,44,46)(H,48,52)(H,53,54)/t27?,29?,42-/m0/s1.

What are the key properties of 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid?

4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 763.34 g/mol, XLogP of 6.95, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-chloro-3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135145914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).