tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate

C28H35ClF4N4O3 — CID 118570133

IUPACtert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1(C)C
InChIInChI=1S/C28H35ClF4N4O3/c1-26(2,3)40-25(39)36-11-8-17(14-27(36,4)5)12-23(38)35-10-9-20-22(16-35)37(34-24(20)28(31,32)33)15-18-6-7-19(29)13-21(18)30/h6-7,13,17H,8-12,14-16H2,1-5H3
InChIKeyXKLGZVLVTZLCOS-UHFFFAOYSA-N
MW587.06 g/mol
LogP6.44
Rot. Bonds4

About tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 118570133) has the molecular formula C28H35ClF4N4O3 and a molecular weight of 587.06 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate
PubChem CID118570133
Molecular FormulaC28H35ClF4N4O3
Molecular Weight587.06 g/mol
Exact Mass586.23
IUPAC Nametert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1(C)C
InChIInChI=1S/C28H35ClF4N4O3/c1-26(2,3)40-25(39)36-11-8-17(14-27(36,4)5)12-23(38)35-10-9-20-22(16-35)37(34-24(20)28(31,32)33)15-18-6-7-19(29)13-21(18)30/h6-7,13,17H,8-12,14-16H2,1-5H3
InChIKeyXKLGZVLVTZLCOS-UHFFFAOYSA-N
XLogP6.44
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate (CID 118570133) is tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is XKLGZVLVTZLCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF4N4O3/c1-26(2,3)40-25(39)36-11-8-17(14-27(36,4)5)12-23(38)35-10-9-20-22(16-35)37(34-24(20)28(31,32)33)15-18-6-7-19(29)13-21(18)30/h6-7,13,17H,8-12,14-16H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 587.06 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 118570133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).