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

C48H61Cl3F2N6O7 — CID 158969067

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

1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 158969067) has the molecular formula C48H61Cl3F2N6O7 and a molecular weight of 978.41 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride
• PubChem CID: 158969067
• Molecular Formula: C48H61Cl3F2N6O7
• Molecular Weight: 978.41 g/mol
• Exact Mass: 976.36
• IUPAC Name: 1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride
• SMILES: CCOC(=O)C1CCC(CC(=O)N2CCc3cnn(Cc4ccc(Cl)cc4F)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)O)CC1.Cl.Fc1cc(Cl)ccc1Cn1ncc2c1CNCC2
• InChI: InChI=1S/C24H29ClFN3O3.C13H13ClFN3.C11H18O4.ClH/c1-2-32-24(31)17-5-3-16(4-6-17)11-23(30)28-10-9-18-13-27-29(22(18)15-28)14-19-7-8-20(25)12-21(19)26;14-11-2-1-10(12(15)5-11)8-18-13-7-16-4-3-9(13)6-17-18;1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13;/h7-8,12-13,16-17H,2-6,9-11,14-15H2,1H3;1-2,5-6,16H,3-4,7-8H2;8-9H,2-7H2,1H3,(H,12,13);1H
• InChIKey: GNXJFSCMKLZUAK-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 157.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.41
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride (CID 158969067) is 1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride.

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

The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)C1CCC(CC(=O)N2CCc3cnn(Cc4ccc(Cl)cc4F)c3C2)CC1.CCOC(=O)C1CCC(CC(=O)O)CC1.Cl.Fc1cc(Cl)ccc1Cn1ncc2c1CNCC2.

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

The InChIKey is GNXJFSCMKLZUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O3.C13H13ClFN3.C11H18O4.ClH/c1-2-32-24(31)17-5-3-16(4-6-17)11-23(30)28-10-9-18-13-27-29(22(18)15-28)14-19-7-8-20(25)12-21(19)26;14-11-2-1-10(12(15)5-11)8-18-13-7-16-4-3-9(13)6-17-18;1-2-15-11(14)9-5-3-8(4-6-9)7-10(12)13;/h7-8,12-13,16-17H,2-6,9-11,14-15H2,1H3;1-2,5-6,16H,3-4,7-8H2;8-9H,2-7H2,1H3,(H,12,13);1H.

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

1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 978.41 g/mol, XLogP of 8.99, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)acetic acid;ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 158969067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).