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

C25H30F4N4O3 — CID 118570142

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

tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 118570142) has the molecular formula C25H30F4N4O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 118570142
• Molecular Formula: C25H30F4N4O3
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.23
• IUPAC Name: tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1
• InChI: InChI=1S/C25H30F4N4O3/c1-24(2,3)36-23(35)32-10-8-17(13-32)12-21(34)31-11-9-19-20(15-31)33(30-22(19)25(27,28)29)14-16-4-6-18(26)7-5-16/h4-7,17H,8-15H2,1-3H3
• InChIKey: LLSWOPFOUKIICC-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 118570142) is tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)C1.

What is the InChIKey of tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is LLSWOPFOUKIICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4O3/c1-24(2,3)36-23(35)32-10-8-17(13-32)12-21(34)31-11-9-19-20(15-31)33(30-22(19)25(27,28)29)14-16-4-6-18(26)7-5-16/h4-7,17H,8-15H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 510.53 g/mol, XLogP of 4.62, 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-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118570142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).