4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide

C31H31FN6O2 — CID 169024539

About 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide

4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide (PubChem CID 169024539) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide
• PubChem CID: 169024539
• Molecular Formula: C31H31FN6O2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.25
• IUPAC Name: 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1ccnc(-c2ccnc(C(=O)NC3CN(C)C3)c2)c1
• InChI: InChI=1S/C31H31FN6O2/c1-19-5-6-23(36-29(39)22-9-12-35-28(15-22)31(2,3)32)16-25(19)20-7-10-33-26(13-20)21-8-11-34-27(14-21)30(40)37-24-17-38(4)18-24/h5-16,24H,17-18H2,1-4H3,(H,36,39)(H,37,40)
• InChIKey: WOFQAMVEQBLFQH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide?

The IUPAC name of 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide (CID 169024539) is 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1ccnc(-c2ccnc(C(=O)NC3CN(C)C3)c2)c1.

What is the InChIKey of 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide?

The InChIKey is WOFQAMVEQBLFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-19-5-6-23(36-29(39)22-9-12-35-28(15-22)31(2,3)32)16-25(19)20-7-10-33-26(13-20)21-8-11-34-27(14-21)30(40)37-24-17-38(4)18-24/h5-16,24H,17-18H2,1-4H3,(H,36,39)(H,37,40).

What are the key properties of 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide?

4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 169024539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).