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

C30H35F5N8O4 — CID 155101562

IUPAC5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3c(C(F)(F)F)n[nH]c3CC(F)F)n2C)ccc1C(=O)N1CCN(C(=O)C2(O)CCNCC2)CC1
InChIInChI=1S/C30H35F5N8O4/c1-3-17-14-18(4-5-19(17)27(45)42-10-12-43(13-11-42)28(46)29(47)6-8-36-9-7-29)38-26(44)25-37-16-21(41(25)2)23-20(15-22(31)32)39-40-24(23)30(33,34)35/h4-5,14,16,22,36,47H,3,6-13,15H2,1-2H3,(H,38,44)(H,39,40)
InChIKeyATVLTUAOHQIAIE-UHFFFAOYSA-N
MW666.65 g/mol
LogP2.85
Rot. Bonds8

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

5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 155101562) has the molecular formula C30H35F5N8O4 and a molecular weight of 666.65 g/mol. Its IUPAC name is 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
PubChem CID155101562
Molecular FormulaC30H35F5N8O4
Molecular Weight666.65 g/mol
Exact Mass666.27
IUPAC Name5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3c(C(F)(F)F)n[nH]c3CC(F)F)n2C)ccc1C(=O)N1CCN(C(=O)C2(O)CCNCC2)CC1
InChIInChI=1S/C30H35F5N8O4/c1-3-17-14-18(4-5-19(17)27(45)42-10-12-43(13-11-42)28(46)29(47)6-8-36-9-7-29)38-26(44)25-37-16-21(41(25)2)23-20(15-22(31)32)39-40-24(23)30(33,34)35/h4-5,14,16,22,36,47H,3,6-13,15H2,1-2H3,(H,38,44)(H,39,40)
InChIKeyATVLTUAOHQIAIE-UHFFFAOYSA-N
XLogP2.85
TPSA148.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.65
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide with MolForge

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Related Compounds

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
N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098381
N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098479
N-[4-[4-(4-aminobutanoyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098085
4-[2-ethyl-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide
CID 155098321
N-[3-chloro-4-[4-[2-(4-hydroxypiperidin-4-yl)acetyl]piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-hydroxyphenyl)-1-methylimidazole-2-carboxamide
CID 166677211
N-[3-bromo-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098531
N-(4-carbamoyl-3-ethylphenyl)-5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155119340
3-[4-[4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]-2-ethylbenzoyl]piperazine-1-carbonyl]pentyl-methyl-(pyrrolidin-3-ylmethyl)azanium
CID 166463626
4-[4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-methylbenzoyl]-N-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 155119248
4-[2-chloro-4-[[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide
CID 155098149
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
CID 155101467

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 155101562) is 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is CCc1cc(NC(=O)c2ncc(-c3c(C(F)(F)F)n[nH]c3CC(F)F)n2C)ccc1C(=O)N1CCN(C(=O)C2(O)CCNCC2)CC1.
What is the InChIKey of 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is ATVLTUAOHQIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5N8O4/c1-3-17-14-18(4-5-19(17)27(45)42-10-12-43(13-11-42)28(46)29(47)6-8-36-9-7-29)38-26(44)25-37-16-21(41(25)2)23-20(15-22(31)32)39-40-24(23)30(33,34)35/h4-5,14,16,22,36,47H,3,6-13,15H2,1-2H3,(H,38,44)(H,39,40).
What are the key properties of 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 666.65 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N-[3-ethyl-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155101562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).