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

C25H23F5N4O4 — CID 129047304

IUPAC4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)CO)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23F5N4O4/c1-14(16-5-7-17(8-6-16)23(37)38)31-21(36)19-20(25(28,29)30)32-34-10-9-33(22(19)34)12-15-3-2-4-18(11-15)24(26,27)13-35/h2-8,11,14,35H,9-10,12-13H2,1H3,(H,31,36)(H,37,38)
InChIKeyNYHFQQMVQFJALI-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.20
Rot. Bonds8

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

4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129047304) has the molecular formula C25H23F5N4O4 and a molecular weight of 538.47 g/mol. Its IUPAC name is 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129047304
Molecular FormulaC25H23F5N4O4
Molecular Weight538.47 g/mol
Exact Mass538.16
IUPAC Name4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)CO)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H23F5N4O4/c1-14(16-5-7-17(8-6-16)23(37)38)31-21(36)19-20(25(28,29)30)32-34-10-9-33(22(19)34)12-15-3-2-4-18(11-15)24(26,27)13-35/h2-8,11,14,35H,9-10,12-13H2,1H3,(H,31,36)(H,37,38)
InChIKeyNYHFQQMVQFJALI-UHFFFAOYSA-N
XLogP4.20
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-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-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129047304) is 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(C(F)(F)CO)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is NYHFQQMVQFJALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N4O4/c1-14(16-5-7-17(8-6-16)23(37)38)31-21(36)19-20(25(28,29)30)32-34-10-9-33(22(19)34)12-15-3-2-4-18(11-15)24(26,27)13-35/h2-8,11,14,35H,9-10,12-13H2,1H3,(H,31,36)(H,37,38).
What are the key properties of 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 538.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[[3-(1,1-difluoro-2-hydroxyethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129047304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).