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

C23H29FN4O — CID 130214495

IUPAC(4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)C13CCC(N)(CC1)CC3)C2
InChIInChI=1S/C23H29FN4O/c1-16-19-6-13-27(21(29)22-7-10-23(25,11-8-22)12-9-22)15-20(19)28(26-16)14-17-2-4-18(24)5-3-17/h2-5H,6-15,25H2,1H3
InChIKeyCERVVYATTPQFNC-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.32
Rot. Bonds3

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

(4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone (PubChem CID 130214495) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
PubChem CID130214495
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name(4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)C13CCC(N)(CC1)CC3)C2
InChIInChI=1S/C23H29FN4O/c1-16-19-6-13-27(21(29)22-7-10-23(25,11-8-22)12-9-22)15-20(19)28(26-16)14-17-2-4-18(24)5-3-17/h2-5H,6-15,25H2,1H3
InChIKeyCERVVYATTPQFNC-UHFFFAOYSA-N
XLogP3.32
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
The IUPAC name of (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone (CID 130214495) is (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)C13CCC(N)(CC1)CC3)C2.
What is the InChIKey of (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
The InChIKey is CERVVYATTPQFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-16-19-6-13-27(21(29)22-7-10-23(25,11-8-22)12-9-22)15-20(19)28(26-16)14-17-2-4-18(24)5-3-17/h2-5H,6-15,25H2,1H3.
What are the key properties of (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
(4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone has a molecular weight of 396.51 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 130214495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).