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

C35H24FN9O2S — CID 171494062

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

N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide (PubChem CID 171494062) has the molecular formula C35H24FN9O2S and a molecular weight of 653.70 g/mol. Its IUPAC name is N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
• PubChem CID: 171494062
• Molecular Formula: C35H24FN9O2S
• Molecular Weight: 653.70 g/mol
• Exact Mass: 653.18
• IUPAC Name: N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide
• SMILES: CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cc(F)cc6sc(C#N)nc56)cc4)c3n2)c1
• InChI: InChI=1S/C35H24FN9O2S/c1-19(46)41-23-5-2-4-21(14-23)27-11-12-28-34(42-27)45(33(43-28)25-6-3-13-39-32(25)38)24-9-7-20(8-10-24)18-40-35(47)26-15-22(36)16-29-31(26)44-30(17-37)48-29/h2-16H,18H2,1H3,(H2,38,39)(H,40,47)(H,41,46)
• InChIKey: YRXXSVOUBPPOMQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 164.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide (CID 171494062) is N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[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-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide?

The canonical SMILES for N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide is CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CNC(=O)c5cc(F)cc6sc(C#N)nc56)cc4)c3n2)c1.

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

The InChIKey is YRXXSVOUBPPOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FN9O2S/c1-19(46)41-23-5-2-4-21(14-23)27-11-12-28-34(42-27)45(33(43-28)25-6-3-13-39-32(25)38)24-9-7-20(8-10-24)18-40-35(47)26-15-22(36)16-29-31(26)44-30(17-37)48-29/h2-16H,18H2,1H3,(H2,38,39)(H,40,47)(H,41,46).

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

N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide has a molecular weight of 653.70 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2-cyano-6-fluoro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 171494062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).