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

C74H73ClF12N12O10 — CID 157408091

IUPAC3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)N)c(F)c1.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)c(F)c1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1F)N(Cc1cccc(C(F)(F)F)c1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1cccc(C(F)(F)F)c1)CC2.Cl
InChIInChI=1S/C25H24F4N4O3.C24H22F4N4O3.C15H14F3N3O2.C10H12FNO2.ClH/c1-14(19-8-7-17(12-20(19)26)24(35)36-3)30-22(34)21-15(2)31-33-10-9-32(23(21)33)13-16-5-4-6-18(11-16)25(27,28)29;1-13(18-7-6-16(23(34)35)11-19(18)25)29-21(33)20-14(2)30-32-9-8-31(22(20)32)12-15-4-3-5-17(10-15)24(26,27)28;1-9-12(14(22)23)13-20(5-6-21(13)19-9)8-10-3-2-4-11(7-10)15(16,17)18;1-6(12)8-4-3-7(5-9(8)11)10(13)14-2;/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,30,34);3-7,10-11,13H,8-9,12H2,1-2H3,(H,29,33)(H,34,35);2-4,7H,5-6,8H2,1H3,(H,22,23);3-6H,12H2,1-2H3;1H/t14-;13-;;6-;/m00.0./s1
InChIKeyQBCABFKRYZSFMC-AYTJFDJPSA-N
MW1553.90 g/mol
LogP14.19
Rot. Bonds17

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

3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride (PubChem CID 157408091) has the molecular formula C74H73ClF12N12O10 and a molecular weight of 1553.90 g/mol. Its IUPAC name is 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
PubChem CID157408091
Molecular FormulaC74H73ClF12N12O10
Molecular Weight1553.90 g/mol
Exact Mass1552.51
IUPAC Name3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)N)c(F)c1.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)c(F)c1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1F)N(Cc1cccc(C(F)(F)F)c1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1cccc(C(F)(F)F)c1)CC2.Cl
InChIInChI=1S/C25H24F4N4O3.C24H22F4N4O3.C15H14F3N3O2.C10H12FNO2.ClH/c1-14(19-8-7-17(12-20(19)26)24(35)36-3)30-22(34)21-15(2)31-33-10-9-32(23(21)33)13-16-5-4-6-18(11-16)25(27,28)29;1-13(18-7-6-16(23(34)35)11-19(18)25)29-21(33)20-14(2)30-32-9-8-31(22(20)32)12-15-4-3-5-17(10-15)24(26,27)28;1-9-12(14(22)23)13-20(5-6-21(13)19-9)8-10-3-2-4-11(7-10)15(16,17)18;1-6(12)8-4-3-7(5-9(8)11)10(13)14-2;/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,30,34);3-7,10-11,13H,8-9,12H2,1-2H3,(H,29,33)(H,34,35);2-4,7H,5-6,8H2,1H3,(H,22,23);3-6H,12H2,1-2H3;1H/t14-;13-;;6-;/m00.0./s1
InChIKeyQBCABFKRYZSFMC-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 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride with MolForge

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Related Compounds

4-[(1S)-1-[[6-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030688
4-[1-[[6-Phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030690
4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030839
4-[1-[[1-[[3-Fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030841
2-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030855
2-Fluoro-4-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030857
3-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030934
3-Fluoro-4-[1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030936
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
4-[(1S)-1-[[6-(difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030989
4-[1-[[6-(Difluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030990
methyl 4-[(1S)-1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047267

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The IUPAC name of 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride (CID 157408091) is 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The canonical SMILES for 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride is COC(=O)c1ccc([C@H](C)N)c(F)c1.COC(=O)c1ccc([C@H](C)NC(=O)c2c(C)nn3c2N(Cc2cccc(C(F)(F)F)c2)CC3)c(F)c1.Cc1nn2c(c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1F)N(Cc1cccc(C(F)(F)F)c1)CC2.Cc1nn2c(c1C(=O)O)N(Cc1cccc(C(F)(F)F)c1)CC2.Cl.
What is the InChIKey of 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
The InChIKey is QBCABFKRYZSFMC-AYTJFDJPSA-N. The full InChI is InChI=1S/C25H24F4N4O3.C24H22F4N4O3.C15H14F3N3O2.C10H12FNO2.ClH/c1-14(19-8-7-17(12-20(19)26)24(35)36-3)30-22(34)21-15(2)31-33-10-9-32(23(21)33)13-16-5-4-6-18(11-16)25(27,28)29;1-13(18-7-6-16(23(34)35)11-19(18)25)29-21(33)20-14(2)30-32-9-8-31(22(20)32)12-15-4-3-5-17(10-15)24(26,27)28;1-9-12(14(22)23)13-20(5-6-21(13)19-9)8-10-3-2-4-11(7-10)15(16,17)18;1-6(12)8-4-3-7(5-9(8)11)10(13)14-2;/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,30,34);3-7,10-11,13H,8-9,12H2,1-2H3,(H,29,33)(H,34,35);2-4,7H,5-6,8H2,1H3,(H,22,23);3-6H,12H2,1-2H3;1H/t14-;13-;;6-;/m00.0./s1.
What are the key properties of 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride?
3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(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 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-aminoethyl]-3-fluorobenzoate;methyl 3-fluoro-4-[(1S)-1-[[6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate;6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 157408091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).