2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide

C35H33FN6O2 — CID 145035075

IUPAC2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cc(C)c(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H33FN6O2/c1-20-11-31-29(17-28(20)23-14-25(19-37-18-23)38-32(43)12-21-7-4-3-5-8-21)34(42-41-31)35-39-30-10-6-9-27(33(30)40-35)22-13-24(36)16-26(15-22)44-2/h6,9-11,13-19,21H,3-5,7-8,12H2,1-2H3,(H,38,43)(H,39,40)(H,41,42)
InChIKeyDALKDRNHUNJIJD-UHFFFAOYSA-N
MW588.69 g/mol
LogP8.20
Rot. Bonds7

About 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide

2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide (PubChem CID 145035075) has the molecular formula C35H33FN6O2 and a molecular weight of 588.69 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide
PubChem CID145035075
Molecular FormulaC35H33FN6O2
Molecular Weight588.69 g/mol
Exact Mass588.26
IUPAC Name2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide
SMILESCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cc(C)c(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C35H33FN6O2/c1-20-11-31-29(17-28(20)23-14-25(19-37-18-23)38-32(43)12-21-7-4-3-5-8-21)34(42-41-31)35-39-30-10-6-9-27(33(30)40-35)22-13-24(36)16-26(15-22)44-2/h6,9-11,13-19,21H,3-5,7-8,12H2,1-2H3,(H,38,43)(H,39,40)(H,41,42)
InChIKeyDALKDRNHUNJIJD-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-benzyl-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)heptanamide
CID 44574127
(S)-7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-7-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-N-phenylheptanamide
CID 44574128
(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
6-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one
CID 135151448
2-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-methyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]ethanone
CID 135151458
1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 135151472
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
4-[4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-N-methylbutanamide
CID 155563537
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
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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide (CID 145035075) is 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cc(C)c(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide?
The InChIKey is DALKDRNHUNJIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O2/c1-20-11-31-29(17-28(20)23-14-25(19-37-18-23)38-32(43)12-21-7-4-3-5-8-21)34(42-41-31)35-39-30-10-6-9-27(33(30)40-35)22-13-24(36)16-26(15-22)44-2/h6,9-11,13-19,21H,3-5,7-8,12H2,1-2H3,(H,38,43)(H,39,40)(H,41,42).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]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-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 145035075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).