4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C25H22F6N4O4 — CID 129030993

IUPAC4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)C[C@H]2CO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22F6N4O4/c1-13(15-5-7-16(8-6-15)23(38)39)32-21(37)19-20(25(29,30)31)33-35-18(12-36)11-34(22(19)35)10-14-3-2-4-17(9-14)24(26,27)28/h2-9,13,18,36H,10-12H2,1H3,(H,32,37)(H,38,39)/t13-,18-/m0/s1
InChIKeyMCXRAALCXZRLBN-UGSOOPFHSA-N
MW556.46 g/mol
LogP4.66
Rot. Bonds7

About 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030993) has the molecular formula C25H22F6N4O4 and a molecular weight of 556.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030993
Molecular FormulaC25H22F6N4O4
Molecular Weight556.46 g/mol
Exact Mass556.15
IUPAC Name4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)C[C@H]2CO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22F6N4O4/c1-13(15-5-7-16(8-6-15)23(38)39)32-21(37)19-20(25(29,30)31)33-35-18(12-36)11-34(22(19)35)10-14-3-2-4-17(9-14)24(26,27)28/h2-9,13,18,36H,10-12H2,1H3,(H,32,37)(H,38,39)/t13-,18-/m0/s1
InChIKeyMCXRAALCXZRLBN-UGSOOPFHSA-N
XLogP4.66
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030993) is 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)F)c1)C[C@H]2CO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is MCXRAALCXZRLBN-UGSOOPFHSA-N. The full InChI is InChI=1S/C25H22F6N4O4/c1-13(15-5-7-16(8-6-15)23(38)39)32-21(37)19-20(25(29,30)31)33-35-18(12-36)11-34(22(19)35)10-14-3-2-4-17(9-14)24(26,27)28/h2-9,13,18,36H,10-12H2,1H3,(H,32,37)(H,38,39)/t13-,18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 556.46 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(3S)-3-(hydroxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).