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-methylpiperidine-1-carboxylate

C27H33ClF4N4O3 — CID 118570169

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-methylpiperidine-1-carboxylate
SMILESCC1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H33ClF4N4O3/c1-16-11-17(7-10-35(16)25(38)39-26(2,3)4)12-23(37)34-9-8-20-22(15-34)36(33-24(20)27(30,31)32)14-18-5-6-19(28)13-21(18)29/h5-6,13,16-17H,7-12,14-15H2,1-4H3
InChIKeyGZGJZRFJQLBTFP-UHFFFAOYSA-N
MW573.03 g/mol
LogP6.05
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-methylpiperidine-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-methylpiperidine-1-carboxylate (PubChem CID 118570169) has the molecular formula C27H33ClF4N4O3 and a molecular weight of 573.03 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-methylpiperidine-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-methylpiperidine-1-carboxylate
PubChem CID118570169
Molecular FormulaC27H33ClF4N4O3
Molecular Weight573.03 g/mol
Exact Mass572.22
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-methylpiperidine-1-carboxylate
SMILESCC1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H33ClF4N4O3/c1-16-11-17(7-10-35(16)25(38)39-26(2,3)4)12-23(37)34-9-8-20-22(15-34)36(33-24(20)27(30,31)32)14-18-5-6-19(28)13-21(18)29/h5-6,13,16-17H,7-12,14-15H2,1-4H3
InChIKeyGZGJZRFJQLBTFP-UHFFFAOYSA-N
XLogP6.05
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.03
LogP ≤ 56.05
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-methylpiperidine-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-methylpiperidine-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-methylpiperidine-1-carboxylate (CID 118570169) 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-methylpiperidine-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-methylpiperidine-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-methylpiperidine-1-carboxylate is CC1CC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CCN1C(=O)OC(C)(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-methylpiperidine-1-carboxylate?
The InChIKey is GZGJZRFJQLBTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF4N4O3/c1-16-11-17(7-10-35(16)25(38)39-26(2,3)4)12-23(37)34-9-8-20-22(15-34)36(33-24(20)27(30,31)32)14-18-5-6-19(28)13-21(18)29/h5-6,13,16-17H,7-12,14-15H2,1-4H3.
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-methylpiperidine-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-methylpiperidine-1-carboxylate has a molecular weight of 573.03 g/mol, XLogP of 6.05, 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-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118570169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).