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]piperidine-1-carboxylate

C26H31ClF4N4O3 — CID 118570160

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]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]piperidine-1-carboxylate (PubChem CID 118570160) has the molecular formula C26H31ClF4N4O3 and a molecular weight of 559.00 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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 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]piperidine-1-carboxylate
• PubChem CID: 118570160
• Molecular Formula: C26H31ClF4N4O3
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.20
• IUPAC Name: 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]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
• InChI: InChI=1S/C26H31ClF4N4O3/c1-25(2,3)38-24(37)33-9-6-16(7-10-33)12-22(36)34-11-8-19-21(15-34)35(32-23(19)26(29,30)31)14-17-4-5-18(27)13-20(17)28/h4-5,13,16H,6-12,14-15H2,1-3H3
• InChIKey: RCNUOYAJMSRBQD-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]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]piperidine-1-carboxylate (CID 118570160) 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]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]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]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.

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]piperidine-1-carboxylate?

The InChIKey is RCNUOYAJMSRBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF4N4O3/c1-25(2,3)38-24(37)33-9-6-16(7-10-33)12-22(36)34-11-8-19-21(15-34)35(32-23(19)26(29,30)31)14-17-4-5-18(27)13-20(17)28/h4-5,13,16H,6-12,14-15H2,1-3H3.

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]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]piperidine-1-carboxylate has a molecular weight of 559.00 g/mol, XLogP of 5.66, 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]piperidine-1-carboxylate is sourced from PubChem (CID 118570160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).