N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

C29H25N7O — CID 155216117

About N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide

N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (PubChem CID 155216117) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• PubChem CID: 155216117
• Molecular Formula: C29H25N7O
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.21
• IUPAC Name: N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• SMILES: C=C1C=CC(c2ncc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cnc3C)cc2C#N)=CN1C
• InChI: InChI=1S/C29H25N7O/c1-18-6-7-21(16-36(18)5)27-22(13-30)10-23(14-34-27)25-12-24(15-33-19(25)2)35-28(37)20-8-9-32-26(11-20)29(3,4)17-31/h6-12,14-16H,1H2,2-5H3,(H,35,37)
• InChIKey: KHMMPLCXCQKVCQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 118.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The IUPAC name of N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (CID 155216117) is N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is C=C1C=CC(c2ncc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)cnc3C)cc2C#N)=CN1C.

What is the InChIKey of N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

The InChIKey is KHMMPLCXCQKVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-18-6-7-21(16-36(18)5)27-22(13-30)10-23(14-34-27)25-12-24(15-33-19(25)2)35-28(37)20-8-9-32-26(11-20)29(3,4)17-31/h6-12,14-16H,1H2,2-5H3,(H,35,37).

What are the key properties of N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide?

N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-cyano-6-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 155216117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).