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

C27H29ClF5N9O4 — CID 155098149

IUPAC4-[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
SMILESCn1c(-c2cn(CC(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)NCC3(O)CNC3)CC2)c(Cl)c1
InChIInChI=1S/C27H29ClF5N9O4/c1-39-19(17-10-42(11-20(29)30)38-21(17)27(31,32)33)9-35-22(39)23(43)37-15-2-3-16(18(28)8-15)24(44)40-4-6-41(7-5-40)25(45)36-14-26(46)12-34-13-26/h2-3,8-10,20,34,46H,4-7,11-14H2,1H3,(H,36,45)(H,37,43)
InChIKeyKYHBAHQNKQHVAR-UHFFFAOYSA-N
MW674.03 g/mol
LogP2.27
Rot. Bonds8

About 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

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 (PubChem CID 155098149) has the molecular formula C27H29ClF5N9O4 and a molecular weight of 674.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155098149
Molecular FormulaC27H29ClF5N9O4
Molecular Weight674.03 g/mol
Exact Mass673.20
IUPAC Name4-[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
SMILESCn1c(-c2cn(CC(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)NCC3(O)CNC3)CC2)c(Cl)c1
InChIInChI=1S/C27H29ClF5N9O4/c1-39-19(17-10-42(11-20(29)30)38-21(17)27(31,32)33)9-35-22(39)23(43)37-15-2-3-16(18(28)8-15)24(44)40-4-6-41(7-5-40)25(45)36-14-26(46)12-34-13-26/h2-3,8-10,20,34,46H,4-7,11-14H2,1H3,(H,36,45)(H,37,43)
InChIKeyKYHBAHQNKQHVAR-UHFFFAOYSA-N
XLogP2.27
TPSA149.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.03
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-[2-chloro-4-[[1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]-N-[(3-hydroxyazetidin-3-yl)methyl]piperazine-1-carboxamide;hydrochloride
CID 155098594
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
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-(2-aminoethyl)-2-[4-[2-chloro-4-[1-[5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazol-2-yl]ethenylamino]benzoyl]piperazin-1-yl]acetamide
CID 155690657
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-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide
CID 155098537

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2cn(CC(F)F)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)NCC3(O)CNC3)CC2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is KYHBAHQNKQHVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF5N9O4/c1-39-19(17-10-42(11-20(29)30)38-21(17)27(31,32)33)9-35-22(39)23(43)37-15-2-3-16(18(28)8-15)24(44)40-4-6-41(7-5-40)25(45)36-14-26(46)12-34-13-26/h2-3,8-10,20,34,46H,4-7,11-14H2,1H3,(H,36,45)(H,37,43).
What are the key properties of 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?
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 has a molecular weight of 674.03 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155098149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).