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

C26H30ClF4N3O3 — CID 118561509

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

ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate (PubChem CID 118561509) has the molecular formula C26H30ClF4N3O3 and a molecular weight of 543.99 g/mol. Its IUPAC name is ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 118561509
• Molecular Formula: C26H30ClF4N3O3
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.19
• IUPAC Name: ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1
• InChI: InChI=1S/C26H30ClF4N3O3/c1-3-37-25(36)17-6-4-16(5-7-17)15(2)24(35)33-11-10-20-22(14-33)34(32-23(20)26(29,30)31)13-18-8-9-19(27)12-21(18)28/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3
• InChIKey: VKOJBFAKSBDFJO-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate (CID 118561509) is ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate.

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

The canonical SMILES for ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.

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

The InChIKey is VKOJBFAKSBDFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF4N3O3/c1-3-37-25(36)17-6-4-16(5-7-17)15(2)24(35)33-11-10-20-22(14-33)34(32-23(20)26(29,30)31)13-18-8-9-19(27)12-21(18)28/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3.

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

ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate has a molecular weight of 543.99 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118561509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).