9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

C24H29FN4O4 — CID 130214576

IUPAC9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1C3COCC1CC(C(=O)O)C3)C2
InChIInChI=1S/C24H29FN4O4/c1-15-21-6-7-27(11-22(21)29(26-15)10-16-2-4-18(25)5-3-16)23(30)12-28-19-8-17(24(31)32)9-20(28)14-33-13-19/h2-5,17,19-20H,6-14H2,1H3,(H,31,32)
InChIKeyBRCUTNCRFFJSTA-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.83
Rot. Bonds5

About 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid

9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (PubChem CID 130214576) has the molecular formula C24H29FN4O4 and a molecular weight of 456.52 g/mol. Its IUPAC name is 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.

Molecular Properties

Compound Name9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
PubChem CID130214576
Molecular FormulaC24H29FN4O4
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1C3COCC1CC(C(=O)O)C3)C2
InChIInChI=1S/C24H29FN4O4/c1-15-21-6-7-27(11-22(21)29(26-15)10-16-2-4-18(25)5-3-16)23(30)12-28-19-8-17(24(31)32)9-20(28)14-33-13-19/h2-5,17,19-20H,6-14H2,1H3,(H,31,32)
InChIKeyBRCUTNCRFFJSTA-UHFFFAOYSA-N
XLogP1.83
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The IUPAC name of 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid (CID 130214576) is 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid.
What is the SMILES notation for 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The canonical SMILES for 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1C3COCC1CC(C(=O)O)C3)C2.
What is the InChIKey of 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
The InChIKey is BRCUTNCRFFJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4/c1-15-21-6-7-27(11-22(21)29(26-15)10-16-2-4-18(25)5-3-16)23(30)12-28-19-8-17(24(31)32)9-20(28)14-33-13-19/h2-5,17,19-20H,6-14H2,1H3,(H,31,32).
What are the key properties of 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid?
9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid is sourced from PubChem (CID 130214576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).