3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium

C37H43ClF5N8O5+ — CID 166474177

IUPAC3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
SMILESCCC(CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(O)CO)nc5C(F)(F)F)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C37H42ClF5N8O5/c1-5-21(10-11-47(2)3)35(55)49-12-14-50(15-13-49)36(56)25-7-6-22(16-28(25)38)45-34(54)33-44-17-29(48(33)4)26-9-8-24(30(39)31(26)40)27-19-51(18-23(53)20-52)46-32(27)37(41,42)43/h6-9,16-17,19,21,23,52-53H,5,10-15,18,20H2,1-4H3,(H,45,54)/p+1
InChIKeyKGQFLEXSQXQJRZ-UHFFFAOYSA-O
MW810.24 g/mol
LogP3.35
Rot. Bonds13

About 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium

3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium (PubChem CID 166474177) has the molecular formula C37H43ClF5N8O5+ and a molecular weight of 810.24 g/mol. Its IUPAC name is 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium.

Molecular Properties

Compound Name3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
PubChem CID166474177
Molecular FormulaC37H43ClF5N8O5+
Molecular Weight810.24 g/mol
Exact Mass809.30
IUPAC Name3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium
SMILESCCC(CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(O)CO)nc5C(F)(F)F)c(F)c4F)n3C)cc2Cl)CC1
InChIInChI=1S/C37H42ClF5N8O5/c1-5-21(10-11-47(2)3)35(55)49-12-14-50(15-13-49)36(56)25-7-6-22(16-28(25)38)45-34(54)33-44-17-29(48(33)4)26-9-8-24(30(39)31(26)40)27-19-51(18-23(53)20-52)46-32(27)37(41,42)43/h6-9,16-17,19,21,23,52-53H,5,10-15,18,20H2,1-4H3,(H,45,54)/p+1
InChIKeyKGQFLEXSQXQJRZ-UHFFFAOYSA-O
XLogP3.35
TPSA150.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.24
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
The IUPAC name of 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium (CID 166474177) is 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium.
What is the SMILES notation for 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
The canonical SMILES for 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium is CCC(CC[NH+](C)C)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CC(O)CO)nc5C(F)(F)F)c(F)c4F)n3C)cc2Cl)CC1.
What is the InChIKey of 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
The InChIKey is KGQFLEXSQXQJRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H42ClF5N8O5/c1-5-21(10-11-47(2)3)35(55)49-12-14-50(15-13-49)36(56)25-7-6-22(16-28(25)38)45-34(54)33-44-17-29(48(33)4)26-9-8-24(30(39)31(26)40)27-19-51(18-23(53)20-52)46-32(27)37(41,42)43/h6-9,16-17,19,21,23,52-53H,5,10-15,18,20H2,1-4H3,(H,45,54)/p+1.
What are the key properties of 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium?
3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium has a molecular weight of 810.24 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-4-[[5-[4-[1-(2,3-dihydroxypropyl)-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]pentyl-dimethylazanium is sourced from PubChem (CID 166474177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).