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

C27H31ClF5N9O2 — CID 155690657

IUPACN-(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
SMILESC=C(Nc1ccc(C(=O)N2CCN(CC(=O)NCCN)CC2)c(Cl)c1)c1ncc(-c2cn(CC(F)F)nc2C(F)(F)F)n1C
InChIInChI=1S/C27H31ClF5N9O2/c1-16(25-36-12-21(39(25)2)19-13-42(14-22(29)30)38-24(19)27(31,32)33)37-17-3-4-18(20(28)11-17)26(44)41-9-7-40(8-10-41)15-23(43)35-6-5-34/h3-4,11-13,22,37H,1,5-10,14-15,34H2,2H3,(H,35,43)
InChIKeyXWRFNQKFPQRXFO-UHFFFAOYSA-N
MW644.05 g/mol
LogP3.14
Rot. Bonds11

About 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

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 (PubChem CID 155690657) has the molecular formula C27H31ClF5N9O2 and a molecular weight of 644.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID155690657
Molecular FormulaC27H31ClF5N9O2
Molecular Weight644.05 g/mol
Exact Mass643.22
IUPAC NameN-(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
SMILESC=C(Nc1ccc(C(=O)N2CCN(CC(=O)NCCN)CC2)c(Cl)c1)c1ncc(-c2cn(CC(F)F)nc2C(F)(F)F)n1C
InChIInChI=1S/C27H31ClF5N9O2/c1-16(25-36-12-21(39(25)2)19-13-42(14-22(29)30)38-24(19)27(31,32)33)37-17-3-4-18(20(28)11-17)26(44)41-9-7-40(8-10-41)15-23(43)35-6-5-34/h3-4,11-13,22,37H,1,5-10,14-15,34H2,2H3,(H,35,43)
InChIKeyXWRFNQKFPQRXFO-UHFFFAOYSA-N
XLogP3.14
TPSA126.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.05
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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
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-aminobutylcarbamoyl)-3-chlorophenyl]-1-methyl-5-[1-(2-methylprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098429
N-[4-(5-aminopentylcarbamoyl)-3-chlorophenyl]-5-[1-(2-fluoroprop-2-enyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098600
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-(4-carbamoyl-3-ethylphenyl)-5-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155119340
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-[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
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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Nc1ccc(C(=O)N2CCN(CC(=O)NCCN)CC2)c(Cl)c1)c1ncc(-c2cn(CC(F)F)nc2C(F)(F)F)n1C.
What is the InChIKey of 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?
The InChIKey is XWRFNQKFPQRXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF5N9O2/c1-16(25-36-12-21(39(25)2)19-13-42(14-22(29)30)38-24(19)27(31,32)33)37-17-3-4-18(20(28)11-17)26(44)41-9-7-40(8-10-41)15-23(43)35-6-5-34/h3-4,11-13,22,37H,1,5-10,14-15,34H2,2H3,(H,35,43).
What are the key properties of 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?
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 has a molecular weight of 644.05 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155690657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).