Sodium;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-carboxylic acid;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;hydroxide

C₅₀H₅₇Cl₂F₈N₆NaO₇ — CID 159996416

About Sodium;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-carboxylic acid;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;hydroxide

Sodium;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-carboxylic acid;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;hydroxide (PubChem CID 159996416) has the molecular formula C₅₀H₅₇Cl₂F₈N₆NaO₇ and a molecular weight of 1099.92 g/mol. Its IUPAC name is sodium;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-carboxylic acid;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;hydroxide.

Molecular Properties

• Compound Name: Sodium;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-carboxylic acid;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;hydroxide
• PubChem CID: 159996416
• Molecular Formula: C₅₀H₅₇Cl₂F₈N₆NaO₇
• Molecular Weight: 1099.92 g/mol
• Exact Mass: 1098.34
• IUPAC Name: sodium;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-carboxylic acid;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;hydroxide
• SMILES: CC(C(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1)C1CCC(C(=O)O)CC1.CCOC(=O)C1CCC(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.[Na+].[OH-]
• InChI: InChI=1S/C26H30ClF4N3O3.C24H26ClF4N3O3.Na.H2O/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;1-13(14-2-4-15(5-3-14)23(34)35)22(33)31-9-8-18-20(12-31)32(30-21(18)24(27,28)29)11-16-6-7-17(25)10-19(16)26;;/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3;6-7,10,13-15H,2-5,8-9,11-12H2,1H3,(H,34,35);;1H2/q;;+1;/p-1
• InChIKey: OHPDXDCSLIPRIC-UHFFFAOYSA-M
• XLogP: 7.61
• TPSA: 169.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.92
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Sodium;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-carboxylic acid;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;hydroxide?

The IUPAC name of Sodium;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-carboxylic acid;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;hydroxide (CID 159996416) is sodium;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-carboxylic acid;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;hydroxide.

What is the SMILES notation for Sodium;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-carboxylic acid;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;hydroxide?

The canonical SMILES for Sodium;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-carboxylic acid;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;hydroxide is CC(C(=O)N1CCc2c(C(F)(F)F)nn(Cc3ccc(Cl)cc3F)c2C1)C1CCC(C(=O)O)CC1.CCOC(=O)C1CCC(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.[Na+].[OH-].

What is the InChIKey of Sodium;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-carboxylic acid;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;hydroxide?

The InChIKey is OHPDXDCSLIPRIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30ClF4N3O3.C24H26ClF4N3O3.Na.H2O/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;1-13(14-2-4-15(5-3-14)23(34)35)22(33)31-9-8-18-20(12-31)32(30-21(18)24(27,28)29)11-16-6-7-17(25)10-19(16)26;;/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3;6-7,10,13-15H,2-5,8-9,11-12H2,1H3,(H,34,35);;1H2/q;;+1;/p-1.

What are the key properties of Sodium;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-carboxylic acid;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;hydroxide?

Sodium;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-carboxylic acid;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;hydroxide has a molecular weight of 1099.92 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;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-carboxylic acid;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;hydroxide is sourced from PubChem (CID 159996416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159996416 — identifiers, structure, computed properties (public domain)

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