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

C28H31FN4O4S — CID 58689294

IUPACN-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)c2cc(O)ccc2n1
InChIInChI=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)
InChIKeyXSFWILDPXMORLL-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.53
Rot. Bonds6

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 NameN-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide
PubChem CID58689294
Molecular FormulaC28H31FN4O4S
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC NameN-[4-[[5-fluoro-2-(thian-4-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]-6-hydroxy-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3OC3CCSCC3)CC2)c2cc(O)ccc2n1
InChIInChI=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)
InChIKeyXSFWILDPXMORLL-UHFFFAOYSA-N
XLogP4.53
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).