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

C23H26F4N4O — CID 118561465

IUPAC(4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESNC12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
InChIInChI=1S/C23H26F4N4O/c24-16-3-1-15(2-4-16)13-31-18-14-30(12-5-17(18)19(29-31)23(25,26)27)20(32)21-6-9-22(28,10-7-21)11-8-21/h1-4H,5-14,28H2
InChIKeyBZVOUYHDMRGSNL-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.03
Rot. Bonds3

About (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-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-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone (PubChem CID 118561465) has the molecular formula C23H26F4N4O and a molecular weight of 450.48 g/mol. Its IUPAC name is (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-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-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
PubChem CID118561465
Molecular FormulaC23H26F4N4O
Molecular Weight450.48 g/mol
Exact Mass450.20
IUPAC Name(4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
SMILESNC12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
InChIInChI=1S/C23H26F4N4O/c24-16-3-1-15(2-4-16)13-31-18-14-30(12-5-17(18)19(29-31)23(25,26)27)20(32)21-6-9-22(28,10-7-21)11-8-21/h1-4H,5-14,28H2
InChIKeyBZVOUYHDMRGSNL-UHFFFAOYSA-N
XLogP4.03
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone (CID 118561465) is (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone is NC12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2.
What is the InChIKey of (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone?
The InChIKey is BZVOUYHDMRGSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O/c24-16-3-1-15(2-4-16)13-31-18-14-30(12-5-17(18)19(29-31)23(25,26)27)20(32)21-6-9-22(28,10-7-21)11-8-21/h1-4H,5-14,28H2.
What are the key properties of (4-amino-1-bicyclo[2.2.2]octanyl)-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-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-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone has a molecular weight of 450.48 g/mol, XLogP of 4.03, 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-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 118561465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).