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

C51H65ClF2N8O7 — CID 157289538

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

2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride (PubChem CID 157289538) has the molecular formula C51H65ClF2N8O7 and a molecular weight of 975.58 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride.

Molecular Properties

• Compound Name: 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
• PubChem CID: 157289538
• Molecular Formula: C51H65ClF2N8O7
• Molecular Weight: 975.58 g/mol
• Exact Mass: 974.46
• IUPAC Name: 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
• SMILES: C.CCOC(=O)C1CCC(CC(=O)O)CC1.Cl.[C-]#[N+]c1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(C(=O)OCC)CC1)C2.[C-]#[N+]c1nn(Cc2ccc(F)cc2)c2c1CCNC2
• InChI: InChI=1S/C25H29FN4O3.C14H13FN4.C11H18O4.CH4.ClH/c1-3-33-25(32)19-8-4-17(5-9-19)14-23(31)29-13-12-21-22(16-29)30(28-24(21)27-2)15-18-6-10-20(26)11-7-18;1-16-14-12-6-7-17-8-13(12)19(18-14)9-10-2-4-11(15)5-3-10;1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13;;/h6-7,10-11,17,19H,3-5,8-9,12-16H2,1H3;2-5,17H,6-9H2;8-9H,2-7H2,1H3,(H,12,13);1H4;1H
• InChIKey: KPFNARKIHIJEBX-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 166.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.58
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride (CID 157289538) is 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride.

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

The canonical SMILES for 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride is C.CCOC(=O)C1CCC(CC(=O)O)CC1.Cl.[C-]#[N+]c1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(C(=O)OCC)CC1)C2.[C-]#[N+]c1nn(Cc2ccc(F)cc2)c2c1CCNC2.

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

The InChIKey is KPFNARKIHIJEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3.C14H13FN4.C11H18O4.CH4.ClH/c1-3-33-25(32)19-8-4-17(5-9-19)14-23(31)29-13-12-21-22(16-29)30(28-24(21)27-2)15-18-6-10-20(26)11-7-18;1-16-14-12-6-7-17-8-13(12)19(18-14)9-10-2-4-11(15)5-3-10;1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13;;/h6-7,10-11,17,19H,3-5,8-9,12-16H2,1H3;2-5,17H,6-9H2;8-9H,2-7H2,1H3,(H,12,13);1H4;1H.

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

2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride has a molecular weight of 975.58 g/mol, XLogP of 9.42, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-isocyano-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;1-[(4-fluorophenyl)methyl]-3-isocyano-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride is sourced from PubChem (CID 157289538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).