5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide

C30H33F3N10O3 — CID 155101490

IUPAC5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide
SMILESCCc1cc(CNC(=O)c2ncc(-c3cn(CC#N)nc3C(F)(F)F)[nH]2)ccc1C(=O)N1CCN(C(=O)N2CC3CC2CN3)CC1
InChIInChI=1S/C30H33F3N10O3/c1-2-19-11-18(13-37-27(44)26-36-15-24(38-26)23-17-42(6-5-34)39-25(23)30(31,32)33)3-4-22(19)28(45)40-7-9-41(10-8-40)29(46)43-16-20-12-21(43)14-35-20/h3-4,11,15,17,20-21,35H,2,6-10,12-14,16H2,1H3,(H,36,38)(H,37,44)
InChIKeyXHBSCPVIQABXQH-UHFFFAOYSA-N
MW638.66 g/mol
LogP2.23
Rot. Bonds7

About 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide

5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101490) has the molecular formula C30H33F3N10O3 and a molecular weight of 638.66 g/mol. Its IUPAC name is 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide
PubChem CID155101490
Molecular FormulaC30H33F3N10O3
Molecular Weight638.66 g/mol
Exact Mass638.27
IUPAC Name5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide
SMILESCCc1cc(CNC(=O)c2ncc(-c3cn(CC#N)nc3C(F)(F)F)[nH]2)ccc1C(=O)N1CCN(C(=O)N2CC3CC2CN3)CC1
InChIInChI=1S/C30H33F3N10O3/c1-2-19-11-18(13-37-27(44)26-36-15-24(38-26)23-17-42(6-5-34)39-25(23)30(31,32)33)3-4-22(19)28(45)40-7-9-41(10-8-40)29(46)43-16-20-12-21(43)14-35-20/h3-4,11,15,17,20-21,35H,2,6-10,12-14,16H2,1H3,(H,36,38)(H,37,44)
InChIKeyXHBSCPVIQABXQH-UHFFFAOYSA-N
XLogP2.23
TPSA155.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.66
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperazine-1-carbonyl]-3-ethylphenyl]-5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098536
(2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide
CID 157025512
(3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide
CID 168822757
N-[[4-[4-[(2S)-2-aminopropanoyl]piperazine-1-carbonyl]-3-chlorophenyl]methyl]-5-[5-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
CID 155101724
N-(azetidin-3-yl)-4-[2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxamide
CID 168822562
2-[4-[8-[4-[4-(4-aminopiperidine-1-carbonyl)piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157025648
2-[4-[8-[3-chloro-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157024591
N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
CID 155101758
N-[2-[(3-aminocyclobutanecarbonyl)amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 168822295
tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 155098804
N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025335
N-[2-(3-aminopyrrolidin-1-yl)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide;formamide;methane
CID 157025476

Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide (CID 155101490) is 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide is CCc1cc(CNC(=O)c2ncc(-c3cn(CC#N)nc3C(F)(F)F)[nH]2)ccc1C(=O)N1CCN(C(=O)N2CC3CC2CN3)CC1.
What is the InChIKey of 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide?
The InChIKey is XHBSCPVIQABXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N10O3/c1-2-19-11-18(13-37-27(44)26-36-15-24(38-26)23-17-42(6-5-34)39-25(23)30(31,32)33)3-4-22(19)28(45)40-7-9-41(10-8-40)29(46)43-16-20-12-21(43)14-35-20/h3-4,11,15,17,20-21,35H,2,6-10,12-14,16H2,1H3,(H,36,38)(H,37,44).
What are the key properties of 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide?
5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 638.66 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[[4-[4-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)piperazine-1-carbonyl]-3-ethylphenyl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).