2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide

C35H33FN6O2 — CID 145032849

IUPAC2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cc(C)cc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H33FN6O2/c1-20-11-23(15-25(12-20)38-32(43)13-21-7-4-3-5-8-21)30-18-28-31(19-37-30)41-42-34(28)35-39-29-10-6-9-27(33(29)40-35)22-14-24(36)17-26(16-22)44-2/h6,9-12,14-19,21H,3-5,7-8,13H2,1-2H3,(H,38,43)(H,39,40)(H,41,42)
InChIKeyZPEFLJXAPVOWHH-UHFFFAOYSA-N
MW588.69 g/mol
LogP8.20
Rot. Bonds7

About 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide

2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide (PubChem CID 145032849) has the molecular formula C35H33FN6O2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide
PubChem CID145032849
Molecular FormulaC35H33FN6O2
Molecular Weight588.69 g/mol
Exact Mass588.26
IUPAC Name2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cc(C)cc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H33FN6O2/c1-20-11-23(15-25(12-20)38-32(43)13-21-7-4-3-5-8-21)30-18-28-31(19-37-30)41-42-34(28)35-39-29-10-6-9-27(33(29)40-35)22-14-24(36)17-26(16-22)44-2/h6,9-12,14-19,21H,3-5,7-8,13H2,1-2H3,(H,38,43)(H,39,40)(H,41,42)
InChIKeyZPEFLJXAPVOWHH-UHFFFAOYSA-N
XLogP8.20
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-(2-aminophenyl)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574131
1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 146449533
4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]butanamide
CID 155545603
3-[7-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137042194
3-[7-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137110541
N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
Indazole-benzimidazole, 8
CID 135928476
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-3-(1H-indazol-5-yl)-4-methoxybenzamide
CID 44406363
4-[6-amino-2-(1H-indazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214619
4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214701
US9796708, Example 949
CID 90419675
US9796708, Example 933
CID 90420032

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide (CID 145032849) is 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cc(C)cc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide?
The InChIKey is ZPEFLJXAPVOWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O2/c1-20-11-23(15-25(12-20)38-32(43)13-21-7-4-3-5-8-21)30-18-28-31(19-37-30)41-42-34(28)35-39-29-10-6-9-27(33(29)40-35)22-14-24(36)17-26(16-22)44-2/h6,9-12,14-19,21H,3-5,7-8,13H2,1-2H3,(H,38,43)(H,39,40)(H,41,42).
What are the key properties of 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide?
2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide has a molecular weight of 588.69 g/mol, XLogP of 8.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide is sourced from PubChem (CID 145032849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).