[1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate

C26H34F3N7O3 — CID 143603319

IUPAC[1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESCCC(CC(=O)Nc1cn[nH]c1-c1nc2ccc(N3CCN(C)CC3OC(=O)C(F)(F)F)cc2[nH]1)CC(C)C
InChIInChI=1S/C26H34F3N7O3/c1-5-16(10-15(2)3)11-21(37)31-20-13-30-34-23(20)24-32-18-7-6-17(12-19(18)33-24)36-9-8-35(4)14-22(36)39-25(38)26(27,28)29/h6-7,12-13,15-16,22H,5,8-11,14H2,1-4H3,(H,30,34)(H,31,37)(H,32,33)
InChIKeyWHNBQYZGGTXYFC-UHFFFAOYSA-N
MW549.60 g/mol
LogP4.54
Rot. Bonds9

About [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate

[1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 143603319) has the molecular formula C26H34F3N7O3 and a molecular weight of 549.60 g/mol. Its IUPAC name is [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID143603319
Molecular FormulaC26H34F3N7O3
Molecular Weight549.60 g/mol
Exact Mass549.27
IUPAC Name[1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate
SMILESCCC(CC(=O)Nc1cn[nH]c1-c1nc2ccc(N3CCN(C)CC3OC(=O)C(F)(F)F)cc2[nH]1)CC(C)C
InChIInChI=1S/C26H34F3N7O3/c1-5-16(10-15(2)3)11-21(37)31-20-13-30-34-23(20)24-32-18-7-6-17(12-19(18)33-24)36-9-8-35(4)14-22(36)39-25(38)26(27,28)29/h6-7,12-13,15-16,22H,5,8-11,14H2,1-4H3,(H,30,34)(H,31,37)(H,32,33)
InChIKeyWHNBQYZGGTXYFC-UHFFFAOYSA-N
XLogP4.54
TPSA119.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea
CID 135428039
4-fluoro-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}benzamide
CID 135566358
3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}-1-phenylurea
CID 135566360
N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}benzamide
CID 135909511
1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea
CID 135909512
6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138661817
4-{[2-(4-{[(4-Fluorophenyl)carbonyl]amino}-1H-pyrazol-3-YL)-1H-benzimidazol-6-YL]methyl}morpholin-4-ium
CID 135566357
2,2-difluoro-N-(3-(5-(2-methylmorpholino)-1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)cyclopropanecarboxamide
CID 136118610
N-(3-(5-morpholino-1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)cyclopropanecarboxamide
CID 136232539
4,4-difluoro-N-(3-(5-morpholino-1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)cyclohexanecarboxamide
CID 136232540
2,2-difluoro-N-(3-(6-morpholino-1H-benzo[d]imidazol-2-yl)-1H-indazol-4-yl)cyclopropanecarboxamide
CID 136232546
2,2-difluoro-N-(3-(5-morpholino-1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)cyclopropanecarboxamide
CID 136232557

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate (CID 143603319) is [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate is CCC(CC(=O)Nc1cn[nH]c1-c1nc2ccc(N3CCN(C)CC3OC(=O)C(F)(F)F)cc2[nH]1)CC(C)C.
What is the InChIKey of [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is WHNBQYZGGTXYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O3/c1-5-16(10-15(2)3)11-21(37)31-20-13-30-34-23(20)24-32-18-7-6-17(12-19(18)33-24)36-9-8-35(4)14-22(36)39-25(38)26(27,28)29/h6-7,12-13,15-16,22H,5,8-11,14H2,1-4H3,(H,30,34)(H,31,37)(H,32,33).
What are the key properties of [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate?
[1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 549.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[(3-ethyl-5-methylhexanoyl)amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]-4-methylpiperazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 143603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).