N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide

C33H21FN8OS — CID 171494489

About N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide

N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide (PubChem CID 171494489) has the molecular formula C33H21FN8OS and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
• PubChem CID: 171494489
• Molecular Formula: C33H21FN8OS
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.15
• IUPAC Name: N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
• SMILES: N#Cc1nc2c(C(=O)NCc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)cc(F)cc2s1
• InChI: InChI=1S/C33H21FN8OS/c34-21-15-24(29-27(16-21)44-28(17-35)41-29)33(43)38-18-19-8-10-22(11-9-19)42-31(23-7-4-14-37-30(23)36)40-26-13-12-25(39-32(26)42)20-5-2-1-3-6-20/h1-16H,18H2,(H2,36,37)(H,38,43)
• InChIKey: YPRGULLOKIGGCK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 135.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?

The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide (CID 171494489) is N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide.

What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?

The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide is N#Cc1nc2c(C(=O)NCc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)cc(F)cc2s1.

What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?

The InChIKey is YPRGULLOKIGGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21FN8OS/c34-21-15-24(29-27(16-21)44-28(17-35)41-29)33(43)38-18-19-8-10-22(11-9-19)42-31(23-7-4-14-37-30(23)36)40-26-13-12-25(39-32(26)42)20-5-2-1-3-6-20/h1-16H,18H2,(H2,36,37)(H,38,43).

What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?

N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide has a molecular weight of 596.65 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 171494489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).