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

C27H38F4N4O3 — CID 144973690

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

ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 144973690) has the molecular formula C27H38F4N4O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate
• PubChem CID: 144973690
• Molecular Formula: C27H38F4N4O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.29
• IUPAC Name: ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate
• SMILES: CC.CC.COC(=O)C1CCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1
• InChI: InChI=1S/C23H26F4N4O3.2C2H6/c1-34-22(33)16-6-9-29(10-7-16)14-20(32)30-11-8-18-19(13-30)31(28-21(18)23(25,26)27)12-15-2-4-17(24)5-3-15;2*1-2/h2-5,16H,6-14H2,1H3;2*1-2H3
• InChIKey: SZGYSSYAXCYETL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 144973690) is ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate is CC.CC.COC(=O)C1CCN(CC(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.

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

The InChIKey is SZGYSSYAXCYETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O3.2C2H6/c1-34-22(33)16-6-9-29(10-7-16)14-20(32)30-11-8-18-19(13-30)31(28-21(18)23(25,26)27)12-15-2-4-17(24)5-3-15;2*1-2/h2-5,16H,6-14H2,1H3;2*1-2H3.

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

ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 542.62 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 144973690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).