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

C21H25FN4O3 — CID 130214580

IUPAC3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CNC1CC(C(=O)O)C1)C2
InChIInChI=1S/C21H25FN4O3/c1-13-18-6-7-25(20(27)10-23-17-8-15(9-17)21(28)29)12-19(18)26(24-13)11-14-2-4-16(22)5-3-14/h2-5,15,17,23H,6-12H2,1H3,(H,28,29)
InChIKeyWXYLZSHCSVKGBS-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.72
Rot. Bonds6

About 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-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-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 130214580) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-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-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID130214580
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CNC1CC(C(=O)O)C1)C2
InChIInChI=1S/C21H25FN4O3/c1-13-18-6-7-25(20(27)10-23-17-8-15(9-17)21(28)29)12-19(18)26(24-13)11-14-2-4-16(22)5-3-14/h2-5,15,17,23H,6-12H2,1H3,(H,28,29)
InChIKeyWXYLZSHCSVKGBS-UHFFFAOYSA-N
XLogP1.72
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-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-methyl-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-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (CID 130214580) is 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-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-methyl-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-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CNC1CC(C(=O)O)C1)C2.
What is the InChIKey of 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is WXYLZSHCSVKGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-13-18-6-7-25(20(27)10-23-17-8-15(9-17)21(28)29)12-19(18)26(24-13)11-14-2-4-16(22)5-3-14/h2-5,15,17,23H,6-12H2,1H3,(H,28,29).
What are the key properties of 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-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-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 400.45 g/mol, XLogP of 1.72, 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-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 130214580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).