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

C26H27FN6O2S2 — CID 59200428

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

4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide (PubChem CID 59200428) has the molecular formula C26H27FN6O2S2 and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
• PubChem CID: 59200428
• Molecular Formula: C26H27FN6O2S2
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.16
• IUPAC Name: 4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide
• SMILES: CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(CN)cn3)s2)c1F)c1ccccc1
• InChI: InChI=1S/C26H27FN6O2S2/c1-2-11-26(35,18-6-4-3-5-7-18)16-32-24(34)23-22(27)19(10-12-29-23)36-21-15-31-25(37-21)33-20-9-8-17(13-28)14-30-20/h3-10,12,14-15,35H,2,11,13,16,28H2,1H3,(H,32,34)(H,30,31,33)
• InChIKey: WHSGQLNUWKBZPZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 126.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide (CID 59200428) is 4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide.

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

The canonical SMILES for 4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide is CCCC(O)(CNC(=O)c1nccc(Sc2cnc(Nc3ccc(CN)cn3)s2)c1F)c1ccccc1.

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

The InChIKey is WHSGQLNUWKBZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2S2/c1-2-11-26(35,18-6-4-3-5-7-18)16-32-24(34)23-22(27)19(10-12-29-23)36-21-15-31-25(37-21)33-20-9-8-17(13-28)14-30-20/h3-10,12,14-15,35H,2,11,13,16,28H2,1H3,(H,32,34)(H,30,31,33).

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

4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-thiazol-5-yl]sulfanyl]-3-fluoro-N-(2-hydroxy-2-phenylpentyl)pyridine-2-carboxamide is sourced from PubChem (CID 59200428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).