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

C29H28FN5O3 — CID 168930703

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

4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 168930703) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• PubChem CID: 168930703
• Molecular Formula: C29H28FN5O3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.22
• IUPAC Name: 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1ccnc(-c2ccnc(C(=O)NCCO)c2)c1
• InChI: InChI=1S/C29H28FN5O3/c1-18-4-5-22(35-27(37)21-8-11-33-26(16-21)29(2,3)30)17-23(18)19-6-9-31-24(14-19)20-7-10-32-25(15-20)28(38)34-12-13-36/h4-11,14-17,36H,12-13H2,1-3H3,(H,34,38)(H,35,37)
• InChIKey: VBOVDIGPBSIRFD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
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-(2-hydroxyethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (CID 168930703) is 4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)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-(2-hydroxyethyl)pyridine-2-carboxamide?

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

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

The InChIKey is VBOVDIGPBSIRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-18-4-5-22(35-27(37)21-8-11-33-26(16-21)29(2,3)30)17-23(18)19-6-9-31-24(14-19)20-7-10-32-25(15-20)28(38)34-12-13-36/h4-11,14-17,36H,12-13H2,1-3H3,(H,34,38)(H,35,37).

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

4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 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-(2-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 168930703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).