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

C26H28ClF4N3O3 — CID 118561496

IUPACmethyl 8-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)C2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C26H28ClF4N3O3/c1-37-25(36)17-8-14-2-3-15(9-17)20(14)11-23(35)33-7-6-19-22(13-33)34(32-24(19)26(29,30)31)12-16-4-5-18(27)10-21(16)28/h4-5,10,14-15,17,20H,2-3,6-9,11-13H2,1H3
InChIKeyPIXCVSSKQSIHOV-UHFFFAOYSA-N
MW541.97 g/mol
LogP5.24
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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylate (PubChem CID 118561496) has the molecular formula C26H28ClF4N3O3 and a molecular weight of 541.97 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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylate
PubChem CID118561496
Molecular FormulaC26H28ClF4N3O3
Molecular Weight541.97 g/mol
Exact Mass541.18
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]bicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1CC2CCC(C1)C2CC(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1
InChIInChI=1S/C26H28ClF4N3O3/c1-37-25(36)17-8-14-2-3-15(9-17)20(14)11-23(35)33-7-6-19-22(13-33)34(32-24(19)26(29,30)31)12-16-4-5-18(27)10-21(16)28/h4-5,10,14-15,17,20H,2-3,6-9,11-13H2,1H3
InChIKeyPIXCVSSKQSIHOV-UHFFFAOYSA-N
XLogP5.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.97
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]bicyclo[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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylate (CID 118561496) 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]bicyclo[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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1CC2CCC(C1)C2CC(=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]bicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PIXCVSSKQSIHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF4N3O3/c1-37-25(36)17-8-14-2-3-15(9-17)20(14)11-23(35)33-7-6-19-22(13-33)34(32-24(19)26(29,30)31)12-16-4-5-18(27)10-21(16)28/h4-5,10,14-15,17,20H,2-3,6-9,11-13H2,1H3.
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]bicyclo[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]bicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 541.97 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]bicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 118561496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).