N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C27H23FN8OS — CID 137056632

About N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137056632) has the molecular formula C27H23FN8OS and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 137056632
• Molecular Formula: C27H23FN8OS
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cccs6)c5[nH]4)c3c2F)c1
• InChI: InChI=1S/C27H23FN8OS/c1-27(2,3)10-19(37)32-15-9-14(11-29-12-15)17-13-31-24-20(21(17)28)23(35-36-24)26-33-22-16(18-5-4-8-38-18)6-7-30-25(22)34-26/h4-9,11-13H,10H2,1-3H3,(H,32,37)(H,30,33,34)(H,31,35,36)
• InChIKey: XMURLCJDIMWKQA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137056632) is N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cccs6)c5[nH]4)c3c2F)c1.

What is the InChIKey of N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The InChIKey is XMURLCJDIMWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8OS/c1-27(2,3)10-19(37)32-15-9-14(11-29-12-15)17-13-31-24-20(21(17)28)23(35-36-24)26-33-22-16(18-5-4-8-38-18)6-7-30-25(22)34-26/h4-9,11-13H,10H2,1-3H3,(H,32,37)(H,30,33,34)(H,31,35,36).

What are the key properties of N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 526.60 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-(7-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137056632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).