2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride

C74H73ClF12N12O10 — CID 158434015

IUPAC2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)N)cc1F.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(C(F)(F)F)cc2)CC3)cc1F.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)c(F)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cl
InChIInChI=1S/C25H24F4N4O3.C24H22F4N4O3.C15H14F3N3O2.C10H12FNO2.ClH/c1-14(17-6-9-19(20(26)12-17)24(35)36-3)30-22(34)21-15(2)31-33-11-10-32(23(21)33)13-16-4-7-18(8-5-16)25(27,28)29;1-13(16-5-8-18(23(34)35)19(25)11-16)29-21(33)20-14(2)30-32-10-9-31(22(20)32)12-15-3-6-17(7-4-15)24(26,27)28;1-9-12(14(22)23)13-20(6-7-21(13)19-9)8-10-2-4-11(5-3-10)15(16,17)18;1-6(12)7-3-4-8(9(11)5-7)10(13)14-2;/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,34);3-8,11,13H,9-10,12H2,1-2H3,(H,29,33)(H,34,35);2-5H,6-8H2,1H3,(H,22,23);3-6H,12H2,1-2H3;1H/t14-;13-;;6-;/m00.0./s1
InChIKeyWPGUUWYVFPCHAK-AYTJFDJPSA-N
MW1553.90 g/mol
LogP14.19
Rot. Bonds17

About 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride

2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride (PubChem CID 158434015) has the molecular formula C74H73ClF12N12O10 and a molecular weight of 1553.90 g/mol. Its IUPAC name is 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
PubChem CID158434015
Molecular FormulaC74H73ClF12N12O10
Molecular Weight1553.90 g/mol
Exact Mass1552.51
IUPAC Name2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)N)cc1F.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(C(F)(F)F)cc2)CC3)cc1F.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)c(F)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cl
InChIInChI=1S/C25H24F4N4O3.C24H22F4N4O3.C15H14F3N3O2.C10H12FNO2.ClH/c1-14(17-6-9-19(20(26)12-17)24(35)36-3)30-22(34)21-15(2)31-33-11-10-32(23(21)33)13-16-4-7-18(8-5-16)25(27,28)29;1-13(16-5-8-18(23(34)35)19(25)11-16)29-21(33)20-14(2)30-32-10-9-31(22(20)32)12-15-3-6-17(7-4-15)24(26,27)28;1-9-12(14(22)23)13-20(6-7-21(13)19-9)8-10-2-4-11(5-3-10)15(16,17)18;1-6(12)7-3-4-8(9(11)5-7)10(13)14-2;/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,34);3-8,11,13H,9-10,12H2,1-2H3,(H,29,33)(H,34,35);2-5H,6-8H2,1H3,(H,22,23);3-6H,12H2,1-2H3;1H/t14-;13-;;6-;/m00.0./s1
InChIKeyWPGUUWYVFPCHAK-AYTJFDJPSA-N
XLogP14.19
TPSA274.60 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.90
LogP ≤ 514.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride with MolForge

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Related Compounds

2-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030660
2-Fluoro-4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030663
3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030756
3-Fluoro-4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030758
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030848
4-[(1S)-1-[[1-[(2-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030849
4-[1-[[1-[(4-Fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030850
4-[1-[[1-[(2-Fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030851
4-[(1S)-1-[[1-[(3-fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030907
4-[1-[[1-[(3-Fluorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030908
4-[1-[[1-[[3-(2-Fluoroethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030946
methyl 2-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047250

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The IUPAC name of 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride (CID 158434015) is 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The canonical SMILES for 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride is COC(=O)c1ccc([C@H](C)N)cc1F.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2ccc(C(F)(F)F)cc2)CC3)cc1F.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)c(F)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1ccc(C(F)(F)F)cc1)CC2.Cl.
What is the InChIKey of 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The InChIKey is WPGUUWYVFPCHAK-AYTJFDJPSA-N. The full InChI is InChI=1S/C25H24F4N4O3.C24H22F4N4O3.C15H14F3N3O2.C10H12FNO2.ClH/c1-14(17-6-9-19(20(26)12-17)24(35)36-3)30-22(34)21-15(2)31-33-11-10-32(23(21)33)13-16-4-7-18(8-5-16)25(27,28)29;1-13(16-5-8-18(23(34)35)19(25)11-16)29-21(33)20-14(2)30-32-10-9-31(22(20)32)12-15-3-6-17(7-4-15)24(26,27)28;1-9-12(14(22)23)13-20(6-7-21(13)19-9)8-10-2-4-11(5-3-10)15(16,17)18;1-6(12)7-3-4-8(9(11)5-7)10(13)14-2;/h4-9,12,14H,10-11,13H2,1-3H3,(H,30,34);3-8,11,13H,9-10,12H2,1-2H3,(H,29,33)(H,34,35);2-5H,6-8H2,1H3,(H,22,23);3-6H,12H2,1-2H3;1H/t14-;13-;;6-;/m00.0./s1.
What are the key properties of 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride has a molecular weight of 1553.90 g/mol, XLogP of 14.19, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate;methyl 2-fluoro-4-[(1S)-1-[[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 158434015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).