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

C21H22F4N4O3 — CID 118561348

IUPAC3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NCC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C21H22F4N4O3/c22-14-3-1-12(2-4-14)10-29-17-11-28(6-5-16(17)19(27-29)21(23,24)25)18(30)9-26-15-7-13(8-15)20(31)32/h1-4,13,15,26H,5-11H2,(H,31,32)
InChIKeyUCYQITLHJTUYPY-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.43
Rot. Bonds6

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

3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118561348) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID118561348
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NCC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
InChIInChI=1S/C21H22F4N4O3/c22-14-3-1-12(2-4-14)10-29-17-11-28(6-5-16(17)19(27-29)21(23,24)25)18(30)9-26-15-7-13(8-15)20(31)32/h1-4,13,15,26H,5-11H2,(H,31,32)
InChIKeyUCYQITLHJTUYPY-UHFFFAOYSA-N
XLogP2.43
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (CID 118561348) is 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(NCC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1.
What is the InChIKey of 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is UCYQITLHJTUYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c22-14-3-1-12(2-4-14)10-29-17-11-28(6-5-16(17)19(27-29)21(23,24)25)18(30)9-26-15-7-13(8-15)20(31)32/h1-4,13,15,26H,5-11H2,(H,31,32).
What are the key properties of 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 454.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118561348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).