4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

C29H23F2N7 — CID 136942516

About 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine

4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (PubChem CID 136942516) has the molecular formula C29H23F2N7 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
• PubChem CID: 136942516
• Molecular Formula: C29H23F2N7
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.20
• IUPAC Name: 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
• SMILES: Fc1ccccc1-c1cccc2[nH]c(-c3n[nH]c4cnc(-c5cncc(CN6CCCC6)c5)c(F)c34)nc12
• InChI: InChI=1S/C29H23F2N7/c30-21-8-2-1-6-19(21)20-7-5-9-22-27(20)35-29(34-22)28-24-23(36-37-28)15-33-26(25(24)31)18-12-17(13-32-14-18)16-38-10-3-4-11-38/h1-2,5-9,12-15H,3-4,10-11,16H2,(H,34,35)(H,36,37)
• InChIKey: TVNPNUQALUBPFN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The IUPAC name of 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine (CID 136942516) is 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The canonical SMILES for 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is Fc1ccccc1-c1cccc2[nH]c(-c3n[nH]c4cnc(-c5cncc(CN6CCCC6)c5)c(F)c34)nc12.

What is the InChIKey of 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

The InChIKey is TVNPNUQALUBPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7/c30-21-8-2-1-6-19(21)20-7-5-9-22-27(20)35-29(34-22)28-24-23(36-37-28)15-33-26(25(24)31)18-12-17(13-32-14-18)16-38-10-3-4-11-38/h1-2,5-9,12-15H,3-4,10-11,16H2,(H,34,35)(H,36,37).

What are the key properties of 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine?

4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 507.55 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 136942516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).