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

C25H30F4N4O3 — CID 118561339

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

ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate (PubChem CID 118561339) has the molecular formula C25H30F4N4O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate
• PubChem CID: 118561339
• Molecular Formula: C25H30F4N4O3
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.23
• IUPAC Name: ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate
• SMILES: CCOC(=O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1
• InChI: InChI=1S/C25H30F4N4O3/c1-2-36-24(35)18-4-3-11-31(12-9-18)16-22(34)32-13-10-20-21(15-32)33(30-23(20)25(27,28)29)14-17-5-7-19(26)8-6-17/h5-8,18H,2-4,9-16H2,1H3
• InChIKey: NFRLFFIUNWOKSE-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate (CID 118561339) is ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate.

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

The canonical SMILES for ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate is CCOC(=O)C1CCCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.

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

The InChIKey is NFRLFFIUNWOKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N4O3/c1-2-36-24(35)18-4-3-11-31(12-9-18)16-22(34)32-13-10-20-21(15-32)33(30-23(20)25(27,28)29)14-17-5-7-19(26)8-6-17/h5-8,18H,2-4,9-16H2,1H3.

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

ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate has a molecular weight of 510.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]azepane-4-carboxylate is sourced from PubChem (CID 118561339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).