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

C25H24F2N4O4 — CID 166879990

IUPAC4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid
SMILESC=C(NC(=O)c1c(C(C)(F)F)nn2c1N(Cc1cccc(CO)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24F2N4O4/c1-15(18-6-8-19(9-7-18)24(34)35)28-22(33)20-21(25(2,26)27)29-31-11-10-30(23(20)31)13-16-4-3-5-17(12-16)14-32/h3-9,12,32H,1,10-11,13-14H2,2H3,(H,28,33)(H,34,35)
InChIKeyVIMIZULOEGDPNA-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.61
Rot. Bonds8

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

4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid (PubChem CID 166879990) has the molecular formula C25H24F2N4O4 and a molecular weight of 482.49 g/mol. Its IUPAC name is 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid
PubChem CID166879990
Molecular FormulaC25H24F2N4O4
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid
SMILESC=C(NC(=O)c1c(C(C)(F)F)nn2c1N(Cc1cccc(CO)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24F2N4O4/c1-15(18-6-8-19(9-7-18)24(34)35)28-22(33)20-21(25(2,26)27)29-31-11-10-30(23(20)31)13-16-4-3-5-17(12-16)14-32/h3-9,12,32H,1,10-11,13-14H2,2H3,(H,28,33)(H,34,35)
InChIKeyVIMIZULOEGDPNA-UHFFFAOYSA-N
XLogP3.61
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid?
The IUPAC name of 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid (CID 166879990) is 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid is C=C(NC(=O)c1c(C(C)(F)F)nn2c1N(Cc1cccc(CO)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid?
The InChIKey is VIMIZULOEGDPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O4/c1-15(18-6-8-19(9-7-18)24(34)35)28-22(33)20-21(25(2,26)27)29-31-11-10-30(23(20)31)13-16-4-3-5-17(12-16)14-32/h3-9,12,32H,1,10-11,13-14H2,2H3,(H,28,33)(H,34,35).
What are the key properties of 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid?
4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid has a molecular weight of 482.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-(1,1-difluoroethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethenyl]benzoic acid is sourced from PubChem (CID 166879990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).