3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C29H24FN5O2S2 — CID 24957357

About 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 24957357) has the molecular formula C29H24FN5O2S2 and a molecular weight of 557.68 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 24957357
• Molecular Formula: C29H24FN5O2S2
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.14
• IUPAC Name: 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC(O)(c4ccccc4)c4ccccc4)c3F)s2)c1
• InChI: InChI=1S/C29H24FN5O2S2/c1-19-12-14-31-23(16-19)35-28-33-17-24(39-28)38-22-13-15-32-26(25(22)30)27(36)34-18-29(37,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,37H,18H2,1H3,(H,34,36)(H,31,33,35)
• InChIKey: FGUAAEQNOXYNDU-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 24957357) is 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC(O)(c4ccccc4)c4ccccc4)c3F)s2)c1.

What is the InChIKey of 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The InChIKey is FGUAAEQNOXYNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O2S2/c1-19-12-14-31-23(16-19)35-28-33-17-24(39-28)38-22-13-15-32-26(25(22)30)27(36)34-18-29(37,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,37H,18H2,1H3,(H,34,36)(H,31,33,35).

What are the key properties of 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-(2-hydroxy-2,2-diphenylethyl)-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 24957357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).