tert-butyl 3-[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-8-carboxylate

C28H33ClF4N4O3 — CID 118561249

IUPACtert-butyl 3-[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-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(CC(=O)N1CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C1)C2
InChIInChI=1S/C28H33ClF4N4O3/c1-27(2,3)40-26(39)37-19-6-7-20(37)11-16(10-19)12-24(38)35-9-8-21-23(15-35)36(34-25(21)28(31,32)33)14-17-4-5-18(29)13-22(17)30/h4-5,13,16,19-20H,6-12,14-15H2,1-3H3
InChIKeyFSJMKZOLXZRYGS-UHFFFAOYSA-N
MW585.04 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 3-[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-8-carboxylate

tert-butyl 3-[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-8-carboxylate (PubChem CID 118561249) has the molecular formula C28H33ClF4N4O3 and a molecular weight of 585.04 g/mol. Its IUPAC name is tert-butyl 3-[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-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[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-8-carboxylate
PubChem CID118561249
Molecular FormulaC28H33ClF4N4O3
Molecular Weight585.04 g/mol
Exact Mass584.22
IUPAC Nametert-butyl 3-[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-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(CC(=O)N1CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C1)C2
InChIInChI=1S/C28H33ClF4N4O3/c1-27(2,3)40-26(39)37-19-6-7-20(37)11-16(10-19)12-24(38)35-9-8-21-23(15-35)36(34-25(21)28(31,32)33)14-17-4-5-18(29)13-22(17)30/h4-5,13,16,19-20H,6-12,14-15H2,1-3H3
InChIKeyFSJMKZOLXZRYGS-UHFFFAOYSA-N
XLogP6.20
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.04
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[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-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[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-8-carboxylate?
The IUPAC name of tert-butyl 3-[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-8-carboxylate (CID 118561249) is tert-butyl 3-[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-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[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-8-carboxylate?
The canonical SMILES for tert-butyl 3-[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-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(CC(=O)N1CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C1)C2.
What is the InChIKey of tert-butyl 3-[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-8-carboxylate?
The InChIKey is FSJMKZOLXZRYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF4N4O3/c1-27(2,3)40-26(39)37-19-6-7-20(37)11-16(10-19)12-24(38)35-9-8-21-23(15-35)36(34-25(21)28(31,32)33)14-17-4-5-18(29)13-22(17)30/h4-5,13,16,19-20H,6-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[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-8-carboxylate?
tert-butyl 3-[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-8-carboxylate has a molecular weight of 585.04 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[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-8-carboxylate is sourced from PubChem (CID 118561249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).