N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide

C29H22FN7O — CID 139424479

About N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide

N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 139424479) has the molecular formula C29H22FN7O and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 139424479
• Molecular Formula: C29H22FN7O
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.19
• IUPAC Name: N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3n2)c1)C1CCC1
• InChI: InChI=1S/C29H22FN7O/c30-19-7-2-6-17(12-19)21-8-3-9-23-25(21)35-28(34-23)27-26-24(36-37-27)11-10-22(33-26)18-13-20(15-31-14-18)32-29(38)16-4-1-5-16/h2-3,6-16H,1,4-5H2,(H,32,38)(H,34,35)(H,36,37)
• InChIKey: SIPLHBWANNQKPX-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The IUPAC name of N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 139424479) is N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

What is the SMILES notation for N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The canonical SMILES for N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3n2)c1)C1CCC1.

What is the InChIKey of N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The InChIKey is SIPLHBWANNQKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN7O/c30-19-7-2-6-17(12-19)21-8-3-9-23-25(21)35-28(34-23)27-26-24(36-37-27)11-10-22(33-26)18-13-20(15-31-14-18)32-29(38)16-4-1-5-16/h2-3,6-16H,1,4-5H2,(H,32,38)(H,34,35)(H,36,37).

What are the key properties of N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 503.54 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 139424479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).