2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone

C24H31FN4O — CID 130214496

IUPAC2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(N)(CC1)CC3)C2
InChIInChI=1S/C24H31FN4O/c1-17-20-6-13-28(22(30)14-23-7-10-24(26,11-8-23)12-9-23)16-21(20)29(27-17)15-18-2-4-19(25)5-3-18/h2-5H,6-16,26H2,1H3
InChIKeyVUUNSUFALUNQKK-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.71
Rot. Bonds4

About 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone

2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 130214496) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID130214496
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(N)(CC1)CC3)C2
InChIInChI=1S/C24H31FN4O/c1-17-20-6-13-28(22(30)14-23-7-10-24(26,11-8-23)12-9-23)16-21(20)29(27-17)15-18-2-4-19(25)5-3-18/h2-5H,6-16,26H2,1H3
InChIKeyVUUNSUFALUNQKK-UHFFFAOYSA-N
XLogP3.71
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 130214496) is 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(N)(CC1)CC3)C2.
What is the InChIKey of 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is VUUNSUFALUNQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-17-20-6-13-28(22(30)14-23-7-10-24(26,11-8-23)12-9-23)16-21(20)29(27-17)15-18-2-4-19(25)5-3-18/h2-5H,6-16,26H2,1H3.
What are the key properties of 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone?
2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 410.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-bicyclo[2.2.2]octanyl)-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 130214496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).