methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate

C25H27ClF4N4O3 — CID 118561438

IUPACmethyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C25H27ClF4N4O3/c1-37-24(36)15-8-17-4-5-18(9-15)33(17)13-22(35)32-7-6-19-21(12-32)34(31-23(19)25(28,29)30)11-14-2-3-16(26)10-20(14)27/h2-3,10,15,17-18H,4-9,11-13H2,1H3
InChIKeyVKWOORCPHQNVAY-UHFFFAOYSA-N
MW542.96 g/mol
LogP4.04
Rot. Bonds5

About methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 118561438) has the molecular formula C25H27ClF4N4O3 and a molecular weight of 542.96 g/mol. Its IUPAC name is methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID118561438
Molecular FormulaC25H27ClF4N4O3
Molecular Weight542.96 g/mol
Exact Mass542.17
IUPAC Namemethyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C25H27ClF4N4O3/c1-37-24(36)15-8-17-4-5-18(9-15)33(17)13-22(35)32-7-6-19-21(12-32)34(31-23(19)25(28,29)30)11-14-2-3-16(26)10-20(14)27/h2-3,10,15,17-18H,4-9,11-13H2,1H3
InChIKeyVKWOORCPHQNVAY-UHFFFAOYSA-N
XLogP4.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.96
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 118561438) is methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CCC(C1)N2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1.
What is the InChIKey of methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is VKWOORCPHQNVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF4N4O3/c1-37-24(36)15-8-17-4-5-18(9-15)33(17)13-22(35)32-7-6-19-21(12-32)34(31-23(19)25(28,29)30)11-14-2-3-16(26)10-20(14)27/h2-3,10,15,17-18H,4-9,11-13H2,1H3.
What are the key properties of methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 542.96 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 118561438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).