6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C32H37N7O2 — CID 44512058

About 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 44512058) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 44512058
• Molecular Formula: C32H37N7O2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.30
• IUPAC Name: 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• SMILES: COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1
• InChI: InChI=1S/C32H37N7O2/c1-22-18-27(20-34)36-24(3)31(22)32(40)35-15-12-23(2)38-16-13-29(14-17-38)39(28-8-10-30(41-4)11-9-28)21-26-7-5-6-25(19-33)37-26/h5-11,18,23,29H,12-17,21H2,1-4H3,(H,35,40)/t23-/m1/s1
• InChIKey: METOGXWLPCJVRQ-HSZRJFAPSA-N
• XLogP: 4.53
• TPSA: 118.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 44512058) is 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1.

What is the InChIKey of 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is METOGXWLPCJVRQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-22-18-27(20-34)36-24(3)31(22)32(40)35-15-12-23(2)38-16-13-29(14-17-38)39(28-8-10-30(41-4)11-9-28)21-26-7-5-6-25(19-33)37-26/h5-11,18,23,29H,12-17,21H2,1-4H3,(H,35,40)/t23-/m1/s1.

What are the key properties of 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 551.70 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-N-[(3R)-3-[4-[N-[(6-cyano-2-pyridinyl)methyl]-4-methoxyanilino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 44512058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).