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

C33H37F3N10O4 — CID 155098321

IUPAC4-[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
SMILESCCc1cc(NC(=O)c2ncc(-c3cn(Cc4cccnc4)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)NCC2(O)CNC2)CC1
InChIInChI=1S/C33H37F3N10O4/c1-3-22-13-23(6-7-24(22)30(48)44-9-11-45(12-10-44)31(49)40-20-32(50)18-38-19-32)41-29(47)28-39-15-26(43(28)2)25-17-46(42-27(25)33(34,35)36)16-21-5-4-8-37-14-21/h4-8,13-15,17,38,50H,3,9-12,16,18-20H2,1-2H3,(H,40,49)(H,41,47)
InChIKeyUKTHMNRUYSURSC-UHFFFAOYSA-N
MW694.72 g/mol
LogP2.36
Rot. Bonds9

About 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

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 (PubChem CID 155098321) has the molecular formula C33H37F3N10O4 and a molecular weight of 694.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155098321
Molecular FormulaC33H37F3N10O4
Molecular Weight694.72 g/mol
Exact Mass694.30
IUPAC Name4-[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
SMILESCCc1cc(NC(=O)c2ncc(-c3cn(Cc4cccnc4)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)NCC2(O)CNC2)CC1
InChIInChI=1S/C33H37F3N10O4/c1-3-22-13-23(6-7-24(22)30(48)44-9-11-45(12-10-44)31(49)40-20-32(50)18-38-19-32)41-29(47)28-39-15-26(43(28)2)25-17-46(42-27(25)33(34,35)36)16-21-5-4-8-37-14-21/h4-8,13-15,17,38,50H,3,9-12,16,18-20H2,1-2H3,(H,40,49)(H,41,47)
InChIKeyUKTHMNRUYSURSC-UHFFFAOYSA-N
XLogP2.36
TPSA162.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.72
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
[1-[4-[2-chloro-4-[[1-methyl-5-[1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2,3,3-trimethyl-1-oxobutan-2-yl] carbamate
CID 175187959
N-(4-carbamoyl-3-ethylphenyl)-5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155119340
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
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
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-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(2-cyanoethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098377
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098902
N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride
CID 155098611
N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098223
N-[4-[4-[(1R,5S,6R)-1-amino-5-methyl-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155690650
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(NC(=O)c2ncc(-c3cn(Cc4cccnc4)nc3C(F)(F)F)n2C)ccc1C(=O)N1CCN(C(=O)NCC2(O)CNC2)CC1.
What is the InChIKey of 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?
The InChIKey is UKTHMNRUYSURSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N10O4/c1-3-22-13-23(6-7-24(22)30(48)44-9-11-45(12-10-44)31(49)40-20-32(50)18-38-19-32)41-29(47)28-39-15-26(43(28)2)25-17-46(42-27(25)33(34,35)36)16-21-5-4-8-37-14-21/h4-8,13-15,17,38,50H,3,9-12,16,18-20H2,1-2H3,(H,40,49)(H,41,47).
What are the key properties of 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?
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 has a molecular weight of 694.72 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155098321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).