N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide

C28H31FN4O4S — CID 58689294

About N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide

N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide (PubChem CID 58689294) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide
• PubChem CID: 58689294
• Molecular Formula: C28H31FN4O4S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.21
• IUPAC Name: N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide
• SMILES: Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)c2cc(O)ccc2n1
• InChI: InChI=1S/C28H31FN4O4S/c1-16-12-23(22-14-20(34)6-7-25(22)31-16)26(35)32-18-2-4-19(5-3-18)33-27(36)24-13-17(29)15-30-28(24)37-21-8-10-38-11-9-21/h6-7,12-15,18-19,21,34H,2-5,8-11H2,1H3,(H,32,35)(H,33,36)
• InChIKey: XSFWILDPXMORLL-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide?

The IUPAC name of N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide (CID 58689294) is N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide.

What is the SMILES notation for N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide?

The canonical SMILES for N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)c2cc(O)ccc2n1.

What is the InChIKey of N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide?

The InChIKey is XSFWILDPXMORLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-16-12-23(22-14-20(34)6-7-25(22)31-16)26(35)32-18-2-4-19(5-3-18)33-27(36)24-13-17(29)15-30-28(24)37-21-8-10-38-11-9-21/h6-7,12-15,18-19,21,34H,2-5,8-11H2,1H3,(H,32,35)(H,33,36).

What are the key properties of N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide?

N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 58689294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).