1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid

C21H22F4N4O3 — CID 118561296

IUPAC1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C21H22F4N4O3/c22-15-3-1-13(2-4-15)9-29-17-11-28(8-6-16(17)19(26-29)21(23,24)25)18(30)12-27-7-5-14(10-27)20(31)32/h1-4,14H,5-12H2,(H,31,32)
InChIKeyHPRUGGIZUWPUDR-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.38
Rot. Bonds5

About 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid

1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 118561296) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID118561296
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C21H22F4N4O3/c22-15-3-1-13(2-4-15)9-29-17-11-28(8-6-16(17)19(26-29)21(23,24)25)18(30)12-27-7-5-14(10-27)20(31)32/h1-4,14H,5-12H2,(H,31,32)
InChIKeyHPRUGGIZUWPUDR-UHFFFAOYSA-N
XLogP2.38
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 118561296) is 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1.
What is the InChIKey of 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HPRUGGIZUWPUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c22-15-3-1-13(2-4-15)9-29-17-11-28(8-6-16(17)19(26-29)21(23,24)25)18(30)12-27-7-5-14(10-27)20(31)32/h1-4,14H,5-12H2,(H,31,32).
What are the key properties of 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid?
1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 454.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118561296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).