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

C24H22F4N4O3 — CID 129030669

IUPAC4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-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(CF)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22F4N4O3/c1-14(17-5-7-18(8-6-17)23(34)35)29-21(33)19-20(24(26,27)28)30-32-10-9-31(22(19)32)13-16-4-2-3-15(11-16)12-25/h2-8,11,14H,9-10,12-13H2,1H3,(H,29,33)(H,34,35)/t14-/m0/s1
InChIKeyPOARJDBPIPHYIJ-AWEZNQCLSA-N
MW490.46 g/mol
LogP4.58
Rot. Bonds7

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

4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030669) has the molecular formula C24H22F4N4O3 and a molecular weight of 490.46 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030669
Molecular FormulaC24H22F4N4O3
Molecular Weight490.46 g/mol
Exact Mass490.16
IUPAC Name4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-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(CF)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H22F4N4O3/c1-14(17-5-7-18(8-6-17)23(34)35)29-21(33)19-20(24(26,27)28)30-32-10-9-31(22(19)32)13-16-4-2-3-15(11-16)12-25/h2-8,11,14H,9-10,12-13H2,1H3,(H,29,33)(H,34,35)/t14-/m0/s1
InChIKeyPOARJDBPIPHYIJ-AWEZNQCLSA-N
XLogP4.58
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030669) is 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-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(CF)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is POARJDBPIPHYIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22F4N4O3/c1-14(17-5-7-18(8-6-17)23(34)35)29-21(33)19-20(24(26,27)28)30-32-10-9-31(22(19)32)13-16-4-2-3-15(11-16)12-25/h2-8,11,14H,9-10,12-13H2,1H3,(H,29,33)(H,34,35)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 490.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[[3-(fluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).