N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C40H46Cl2N8O4 — CID 170735147

About N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 170735147) has the molecular formula C40H46Cl2N8O4 and a molecular weight of 774.77 g/mol. Its IUPAC name is N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 170735147
• Molecular Formula: C40H46Cl2N8O4
• Molecular Weight: 774.77 g/mol
• Exact Mass: 773.31
• IUPAC Name: N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• SMILES: [2H]CN1CCC[C@H]1C(=O)N1CCc2c(nc(C(=O)Nc3cccc(-c4ccnc(-c5ccc(CNC6CCN(C(C)=O)CC6)c(OC)c5)c4Cl)c3Cl)n2C)C1
• InChI: InChI=1S/C40H46Cl2N8O4/c1-24(51)49-18-13-27(14-19-49)44-22-26-11-10-25(21-34(26)54-4)37-36(42)29(12-16-43-37)28-7-5-8-30(35(28)41)46-39(52)38-45-31-23-50(20-15-32(31)48(38)3)40(53)33-9-6-17-47(33)2/h5,7-8,10-12,16,21,27,33,44H,6,9,13-15,17-20,22-23H2,1-4H3,(H,46,52)/t33-/m0/s1/i2D
• InChIKey: LQKGZMSWAWCNGN-XXXYUUDBSA-N
• XLogP: 5.80
• TPSA: 124.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.77
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 170735147) is N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is [2H]CN1CCC[C@H]1C(=O)N1CCc2c(nc(C(=O)Nc3cccc(-c4ccnc(-c5ccc(CNC6CCN(C(C)=O)CC6)c(OC)c5)c4Cl)c3Cl)n2C)C1.

What is the InChIKey of N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The InChIKey is LQKGZMSWAWCNGN-XXXYUUDBSA-N. The full InChI is InChI=1S/C40H46Cl2N8O4/c1-24(51)49-18-13-27(14-19-49)44-22-26-11-10-25(21-34(26)54-4)37-36(42)29(12-16-43-37)28-7-5-8-30(35(28)41)46-39(52)38-45-31-23-50(20-15-32(31)48(38)3)40(53)33-9-6-17-47(33)2/h5,7-8,10-12,16,21,27,33,44H,6,9,13-15,17-20,22-23H2,1-4H3,(H,46,52)/t33-/m0/s1/i2D.

What are the key properties of N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 774.77 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-5-[(2S)-1-(deuteriomethyl)pyrrolidine-2-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 170735147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).