2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C32H32N6O3 — CID 168930730

About 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 168930730) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• PubChem CID: 168930730
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
• SMILES: COC(C)(C)C(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)ccn2)ccn1
• InChI: InChI=1S/C32H32N6O3/c1-20-7-8-24(37-29(39)23-11-13-35-27(16-23)31(2,3)19-33)18-25(20)21-9-12-34-26(15-21)22-10-14-36-28(17-22)38-30(40)32(4,5)41-6/h7-18H,1-6H3,(H,37,39)(H,36,38,40)
• InChIKey: WRELQIHOPKLDFT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 168930730) is 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is COC(C)(C)C(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)ccn2)ccn1.

What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

The InChIKey is WRELQIHOPKLDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-20-7-8-24(37-29(39)23-11-13-35-27(16-23)31(2,3)19-33)18-25(20)21-9-12-34-26(15-21)22-10-14-36-28(17-22)38-30(40)32(4,5)41-6/h7-18H,1-6H3,(H,37,39)(H,36,38,40).

What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?

2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyanopropan-2-yl)-N-[3-[2-[2-[(2-methoxy-2-methylpropanoyl)amino]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 168930730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).