N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide

C29H30FN9O — CID 136942680

About N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide

N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide (PubChem CID 136942680) has the molecular formula C29H30FN9O and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
• PubChem CID: 136942680
• Molecular Formula: C29H30FN9O
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
• SMILES: CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCC7)c6)c(F)c45)nc23)CC1
• InChI: InChI=1S/C29H30FN9O/c1-38-9-11-39(12-10-38)22-8-4-7-20-26(22)35-28(34-20)27-23-21(36-37-27)16-32-25(24(23)30)18-13-19(15-31-14-18)33-29(40)17-5-2-3-6-17/h4,7-8,13-17H,2-3,5-6,9-12H2,1H3,(H,33,40)(H,34,35)(H,36,37)
• InChIKey: KMQPSEZPTNWQKL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?

The IUPAC name of N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide (CID 136942680) is N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?

The canonical SMILES for N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide is CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCC7)c6)c(F)c45)nc23)CC1.

What is the InChIKey of N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?

The InChIKey is KMQPSEZPTNWQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O/c1-38-9-11-39(12-10-38)22-8-4-7-20-26(22)35-28(34-20)27-23-21(36-37-27)16-32-25(24(23)30)18-13-19(15-31-14-18)33-29(40)17-5-2-3-6-17/h4,7-8,13-17H,2-3,5-6,9-12H2,1H3,(H,33,40)(H,34,35)(H,36,37).

What are the key properties of N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide?

N-[5-[4-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.58, 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-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide is sourced from PubChem (CID 136942680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).