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

C25H28F4N4O4 — CID 118561535

IUPACmethyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCOC(=O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C25H28F4N4O4/c1-36-24(35)16-8-18-13-37-14-19(9-16)32(18)12-22(34)31-7-6-20-21(11-31)33(30-23(20)25(27,28)29)10-15-2-4-17(26)5-3-15/h2-5,16,18-19H,6-14H2,1H3
InChIKeyABHQIPOAMUMGNP-UHFFFAOYSA-N
MW524.52 g/mol
LogP2.63
Rot. Bonds5

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

methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 118561535) has the molecular formula C25H28F4N4O4 and a molecular weight of 524.52 g/mol. Its IUPAC name is methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID118561535
Molecular FormulaC25H28F4N4O4
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Namemethyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCOC(=O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C25H28F4N4O4/c1-36-24(35)16-8-18-13-37-14-19(9-16)32(18)12-22(34)31-7-6-20-21(11-31)33(30-23(20)25(27,28)29)10-15-2-4-17(26)5-3-15/h2-5,16,18-19H,6-14H2,1H3
InChIKeyABHQIPOAMUMGNP-UHFFFAOYSA-N
XLogP2.63
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate (CID 118561535) is methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate is COC(=O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is ABHQIPOAMUMGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O4/c1-36-24(35)16-8-18-13-37-14-19(9-16)32(18)12-22(34)31-7-6-20-21(11-31)33(30-23(20)25(27,28)29)10-15-2-4-17(26)5-3-15/h2-5,16,18-19H,6-14H2,1H3.
What are the key properties of methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?
methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 524.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 118561535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).