(2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C43H43Cl2N7O5 — CID 155202223

About (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 155202223) has the molecular formula C43H43Cl2N7O5 and a molecular weight of 808.77 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 155202223
• Molecular Formula: C43H43Cl2N7O5
• Molecular Weight: 808.77 g/mol
• Exact Mass: 807.27
• IUPAC Name: (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCC(C)N3)c1Cl
• InChI: InChI=1S/C43H43Cl2N7O5/c1-25-13-14-35-40(48-25)50-41(51(35)3)42(53)49-34-11-7-10-32(39(34)45)31-9-6-8-29(26(31)2)24-57-38-18-37(56-23-28-16-27(19-46)20-47-21-28)30(17-33(38)44)22-52-15-5-4-12-36(52)43(54)55/h6-11,16-18,20-21,25,36,48H,4-5,12-15,22-24H2,1-3H3,(H,49,53)(H,54,55)/t25?,36-/m0/s1
• InChIKey: JCSJBZMHMJTGER-ALHVMVMPSA-N
• XLogP: 8.56
• TPSA: 154.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.77
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 155202223) is (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C(=O)O)cc2Cl)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCC(C)N3)c1Cl.

What is the InChIKey of (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is JCSJBZMHMJTGER-ALHVMVMPSA-N. The full InChI is InChI=1S/C43H43Cl2N7O5/c1-25-13-14-35-40(48-25)50-41(51(35)3)42(53)49-34-11-7-10-32(39(34)45)31-9-6-8-29(26(31)2)24-57-38-18-37(56-23-28-16-27(19-46)20-47-21-28)30(17-33(38)44)22-52-15-5-4-12-36(52)43(54)55/h6-11,16-18,20-21,25,36,48H,4-5,12-15,22-24H2,1-3H3,(H,49,53)(H,54,55)/t25?,36-/m0/s1.

What are the key properties of (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 808.77 g/mol, XLogP of 8.56, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-chloro-4-[[3-[2-chloro-3-[(1,5-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-b]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 155202223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).