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

C25H18F2N8OS — CID 137102101

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

N-[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137102101) has the molecular formula C25H18F2N8OS and a molecular weight of 516.54 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137102101
• Molecular Formula: C25H18F2N8OS
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.13
• IUPAC Name: N-[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2F)c1
• InChI: InChI=1S/C25H18F2N8OS/c1-2-3-18(36)31-13-8-12(9-28-10-13)21-20(27)19-15(11-30-21)34-35-23(19)25-32-22-14(6-7-29-24(22)33-25)16-4-5-17(26)37-16/h4-11H,2-3H2,1H3,(H,31,36)(H,34,35)(H,29,32,33)
• InChIKey: GYDRQQAXUNNYGN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	5.70
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-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137102101) is N-[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for N-[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2F)c1.

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

The InChIKey is GYDRQQAXUNNYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8OS/c1-2-3-18(36)31-13-8-12(9-28-10-13)21-20(27)19-15(11-30-21)34-35-23(19)25-32-22-14(6-7-29-24(22)33-25)16-4-5-17(26)37-16/h4-11H,2-3H2,1H3,(H,31,36)(H,34,35)(H,29,32,33).

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

N-[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 516.54 g/mol, XLogP of 5.70, 6 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-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137102101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).