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-(trifluoromethyl)piperidine-1-carboxylate

C27H30ClF7N4O3 — CID 118570161

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-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1C(F)(F)F
InChIInChI=1S/C27H30ClF7N4O3/c1-25(2,3)42-24(41)38-9-6-15(10-21(38)26(30,31)32)11-22(40)37-8-7-18-20(14-37)39(36-23(18)27(33,34)35)13-16-4-5-17(28)12-19(16)29/h4-5,12,15,21H,6-11,13-14H2,1-3H3
InChIKeyUEQBEDVLTLCCDJ-UHFFFAOYSA-N
MW627.00 g/mol
LogP6.60
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-(trifluoromethyl)piperidine-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-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 118570161) has the molecular formula C27H30ClF7N4O3 and a molecular weight of 627.00 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-(trifluoromethyl)piperidine-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-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID118570161
Molecular FormulaC27H30ClF7N4O3
Molecular Weight627.00 g/mol
Exact Mass626.19
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-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1C(F)(F)F
InChIInChI=1S/C27H30ClF7N4O3/c1-25(2,3)42-24(41)38-9-6-15(10-21(38)26(30,31)32)11-22(40)37-8-7-18-20(14-37)39(36-23(18)27(33,34)35)13-16-4-5-17(28)12-19(16)29/h4-5,12,15,21H,6-11,13-14H2,1-3H3
InChIKeyUEQBEDVLTLCCDJ-UHFFFAOYSA-N
XLogP6.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 56.60
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-(trifluoromethyl)piperidine-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-(trifluoromethyl)piperidine-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-(trifluoromethyl)piperidine-1-carboxylate (CID 118570161) 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-(trifluoromethyl)piperidine-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-(trifluoromethyl)piperidine-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-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1C(F)(F)F.
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-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is UEQBEDVLTLCCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF7N4O3/c1-25(2,3)42-24(41)38-9-6-15(10-21(38)26(30,31)32)11-22(40)37-8-7-18-20(14-37)39(36-23(18)27(33,34)35)13-16-4-5-17(28)12-19(16)29/h4-5,12,15,21H,6-11,13-14H2,1-3H3.
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-(trifluoromethyl)piperidine-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-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 627.00 g/mol, XLogP of 6.60, 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-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 118570161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).