N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C35H36FN9O — CID 136942452

About N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 136942452) has the molecular formula C35H36FN9O and a molecular weight of 617.73 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 136942452
• Molecular Formula: C35H36FN9O
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.30
• IUPAC Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)c1
• InChI: InChI=1S/C35H36FN9O/c1-45(2)12-11-38-25-14-22(13-24(36)16-25)27-9-6-10-29-32(27)42-34(41-29)33-28-17-30(39-20-31(28)43-44-33)23-15-26(19-37-18-23)40-35(46)21-7-4-3-5-8-21/h6,9-10,13-21,38H,3-5,7-8,11-12H2,1-2H3,(H,40,46)(H,41,42)(H,43,44)
• InChIKey: YUGJVVLXVOLVLW-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 136942452) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)nc23)c1.

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

The InChIKey is YUGJVVLXVOLVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O/c1-45(2)12-11-38-25-14-22(13-24(36)16-25)27-9-6-10-29-32(27)42-34(41-29)33-28-17-30(39-20-31(28)43-44-33)23-15-26(19-37-18-23)40-35(46)21-7-4-3-5-8-21/h6,9-10,13-21,38H,3-5,7-8,11-12H2,1-2H3,(H,40,46)(H,41,42)(H,43,44).

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

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 617.73 g/mol, XLogP of 6.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 136942452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).