2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride

C78H105ClF3N9O10 — CID 158497232

About 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride

2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (PubChem CID 158497232) has the molecular formula C78H105ClF3N9O10 and a molecular weight of 1421.20 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
• PubChem CID: 158497232
• Molecular Formula: C78H105ClF3N9O10
• Molecular Weight: 1421.20 g/mol
• Exact Mass: 1419.76
• IUPAC Name: 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
• SMILES: CCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(C(C)c4ccc(F)cc4)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(C(C)c4ccc(F)cc4)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)O)CC1.Cc1nn(C(C)c2ccc(F)cc2)c2c1CCNC2.Cl
• InChI: InChI=1S/2C26H34FN3O3.C15H18FN3.C11H18O4.ClH/c2*1-4-33-26(32)21-7-5-19(6-8-21)15-25(31)29-14-13-23-17(2)28-30(24(23)16-29)18(3)20-9-11-22(27)12-10-20;1-10-14-7-8-17-9-15(14)19(18-10)11(2)12-3-5-13(16)6-4-12;1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13;/h2*9-12,18-19,21H,4-8,13-16H2,1-3H3;3-6,11,17H,7-9H2,1-2H3;8-9H,2-7H2,1H3,(H,12,13);1H
• InChIKey: ILJPEVVHRUFMES-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 222.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.20
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The IUPAC name of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride (CID 158497232) is 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride.

What is the SMILES notation for 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The canonical SMILES for 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is CCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(C(C)c4ccc(F)cc4)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C)nn(C(C)c4ccc(F)cc4)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)O)CC1.Cc1nn(C(C)c2ccc(F)cc2)c2c1CCNC2.Cl.

What is the InChIKey of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

The InChIKey is ILJPEVVHRUFMES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H34FN3O3.C15H18FN3.C11H18O4.ClH/c2*1-4-33-26(32)21-7-5-19(6-8-21)15-25(31)29-14-13-23-17(2)28-30(24(23)16-29)18(3)20-9-11-22(27)12-10-20;1-10-14-7-8-17-9-15(14)19(18-10)11(2)12-3-5-13(16)6-4-12;1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13;/h2*9-12,18-19,21H,4-8,13-16H2,1-3H3;3-6,11,17H,7-9H2,1-2H3;8-9H,2-7H2,1H3,(H,12,13);1H.

What are the key properties of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride?

2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride has a molecular weight of 1421.20 g/mol, XLogP of 14.01, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxycarbonylcyclohexyl)acetic acid;bis(ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate);1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride is sourced from PubChem (CID 158497232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).