5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide

C30H35F3N10O3 — CID 155101581

IUPAC5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3c(C(F)(F)F)n[nH]c3CC#N)n2C)ccc1C(=O)N1CCN(C(=O)N2CCNC(C)C2)CC1
InChIInChI=1S/C30H35F3N10O3/c1-4-19-15-20(5-6-21(19)28(45)41-11-13-42(14-12-41)29(46)43-10-9-35-18(2)17-43)37-27(44)26-36-16-23(40(26)3)24-22(7-8-34)38-39-25(24)30(31,32)33/h5-6,15-16,18,35H,4,7,9-14,17H2,1-3H3,(H,37,44)(H,38,39)
InChIKeyBDAKLXGPUFJTFO-UHFFFAOYSA-N
MW640.67 g/mol
LogP2.88
Rot. Bonds6

About 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide

5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 155101581) has the molecular formula C30H35F3N10O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
PubChem CID155101581
Molecular FormulaC30H35F3N10O3
Molecular Weight640.67 g/mol
Exact Mass640.28
IUPAC Name5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3c(C(F)(F)F)n[nH]c3CC#N)n2C)ccc1C(=O)N1CCN(C(=O)N2CCNC(C)C2)CC1
InChIInChI=1S/C30H35F3N10O3/c1-4-19-15-20(5-6-21(19)28(45)41-11-13-42(14-12-41)29(46)43-10-9-35-18(2)17-43)37-27(44)26-36-16-23(40(26)3)24-22(7-8-34)38-39-25(24)30(31,32)33/h5-6,15-16,18,35H,4,7,9-14,17H2,1-3H3,(H,37,44)(H,38,39)
InChIKeyBDAKLXGPUFJTFO-UHFFFAOYSA-N
XLogP2.88
TPSA155.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.67
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 155101581) is 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is CCc1cc(NC(=O)c2ncc(-c3c(C(F)(F)F)n[nH]c3CC#N)n2C)ccc1C(=O)N1CCN(C(=O)N2CCNC(C)C2)CC1.
What is the InChIKey of 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is BDAKLXGPUFJTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O3/c1-4-19-15-20(5-6-21(19)28(45)41-11-13-42(14-12-41)29(46)43-10-9-35-18(2)17-43)37-27(44)26-36-16-23(40(26)3)24-22(7-8-34)38-39-25(24)30(31,32)33/h5-6,15-16,18,35H,4,7,9-14,17H2,1-3H3,(H,37,44)(H,38,39).
What are the key properties of 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 640.67 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(cyanomethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(3-methylpiperazine-1-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155101581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).