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

C31H28N8O2 — CID 168929322

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

N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (PubChem CID 168929322) has the molecular formula C31H28N8O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• PubChem CID: 168929322
• Molecular Formula: C31H28N8O2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(-c2ccnc(NC(=O)C(C)(C)C#N)c2)c1
• InChI: InChI=1S/C31H28N8O2/c1-19-24(15-23(16-37-19)38-28(40)22-8-10-35-26(13-22)30(2,3)17-32)20-6-9-34-25(12-20)21-7-11-36-27(14-21)39-29(41)31(4,5)18-33/h6-16H,1-5H3,(H,38,40)(H,36,39,41)
• InChIKey: JGLMDZMIICAOSX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide (CID 168929322) is N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide.

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

The canonical SMILES for N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(-c2ccnc(NC(=O)C(C)(C)C#N)c2)c1.

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

The InChIKey is JGLMDZMIICAOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O2/c1-19-24(15-23(16-37-19)38-28(40)22-8-10-35-26(13-22)30(2,3)17-32)20-6-9-34-25(12-20)21-7-11-36-27(14-21)39-29(41)31(4,5)18-33/h6-16H,1-5H3,(H,38,40)(H,36,39,41).

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

N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2-[(2-cyano-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 168929322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).