tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate

C29H36F4N4O3 — CID 118561406

IUPACtert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
InChIInChI=1S/C29H36F4N4O3/c1-26(2,3)40-25(39)34-28-12-9-27(10-13-28,11-14-28)16-23(38)36-15-8-21-22(18-36)37(35-24(21)29(31,32)33)17-19-4-6-20(30)7-5-19/h4-7H,8-18H2,1-3H3,(H,34,39)
InChIKeyJDDBQKQDEFOJRN-UHFFFAOYSA-N
MW564.62 g/mol
LogP5.98
Rot. Bonds5

About tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 118561406) has the molecular formula C29H36F4N4O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID118561406
Molecular FormulaC29H36F4N4O3
Molecular Weight564.62 g/mol
Exact Mass564.27
IUPAC Nametert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2
InChIInChI=1S/C29H36F4N4O3/c1-26(2,3)40-25(39)34-28-12-9-27(10-13-28,11-14-28)16-23(38)36-15-8-21-22(18-36)37(35-24(21)29(31,32)33)17-19-4-6-20(30)7-5-19/h4-7H,8-18H2,1-3H3,(H,34,39)
InChIKeyJDDBQKQDEFOJRN-UHFFFAOYSA-N
XLogP5.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate 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 tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 118561406) is tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate is CC(C)(C)OC(=O)NC12CCC(CC(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(F)cc5)c4C3)(CC1)CC2.
What is the InChIKey of tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is JDDBQKQDEFOJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4N4O3/c1-26(2,3)40-25(39)34-28-12-9-27(10-13-28,11-14-28)16-23(38)36-15-8-21-22(18-36)37(35-24(21)29(31,32)33)17-19-4-6-20(30)7-5-19/h4-7H,8-18H2,1-3H3,(H,34,39).
What are the key properties of tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 564.62 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 118561406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).