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

C25H29ClF4N4O3 — CID 118561368

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

ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate (PubChem CID 118561368) has the molecular formula C25H29ClF4N4O3 and a molecular weight of 544.98 g/mol. Its IUPAC name is ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate
• PubChem CID: 118561368
• Molecular Formula: C25H29ClF4N4O3
• Molecular Weight: 544.98 g/mol
• Exact Mass: 544.19
• IUPAC Name: ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
• InChI: InChI=1S/C25H29ClF4N4O3/c1-3-37-24(36)16-6-9-32(10-7-16)15(2)23(35)33-11-8-19-21(14-33)34(31-22(19)25(28,29)30)13-17-4-5-18(26)12-20(17)27/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3
• InChIKey: AQHNKHUYZJRGQY-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.98
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate (CID 118561368) is ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.

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

The InChIKey is AQHNKHUYZJRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF4N4O3/c1-3-37-24(36)16-6-9-32(10-7-16)15(2)23(35)33-11-8-19-21(14-33)34(31-22(19)25(28,29)30)13-17-4-5-18(26)12-20(17)27/h4-5,12,15-16H,3,6-11,13-14H2,1-2H3.

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

ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate has a molecular weight of 544.98 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118561368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).