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

C40H53ClF2N6O5 — CID 158030656

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

ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride (PubChem CID 158030656) has the molecular formula C40H53ClF2N6O5 and a molecular weight of 771.35 g/mol. Its IUPAC name is ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride
• PubChem CID: 158030656
• Molecular Formula: C40H53ClF2N6O5
• Molecular Weight: 771.35 g/mol
• Exact Mass: 770.37
• IUPAC Name: ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride
• SMILES: C.CCOC(=O)C1CCC(CC(=O)N2CCc3c(CO)nn(Cc4ccc(F)cc4)c3C2)CC1.Cl.OCc1nn(Cc2ccc(F)cc2)c2c1CCNC2
• InChI: InChI=1S/C25H32FN3O4.C14H16FN3O.CH4.ClH/c1-2-33-25(32)19-7-3-17(4-8-19)13-24(31)28-12-11-21-22(16-30)27-29(23(21)15-28)14-18-5-9-20(26)10-6-18;15-11-3-1-10(2-4-11)8-18-14-7-16-6-5-12(14)13(9-19)17-18;;/h5-6,9-10,17,19,30H,2-4,7-8,11-16H2,1H3;1-4,16,19H,5-9H2;1H4;1H
• InChIKey: JDMULAFJTHPOCB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 134.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.35
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride (CID 158030656) is ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride.

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

The canonical SMILES for ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride is C.CCOC(=O)C1CCC(CC(=O)N2CCc3c(CO)nn(Cc4ccc(F)cc4)c3C2)CC1.Cl.OCc1nn(Cc2ccc(F)cc2)c2c1CCNC2.

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

The InChIKey is JDMULAFJTHPOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4.C14H16FN3O.CH4.ClH/c1-2-33-25(32)19-7-3-17(4-8-19)13-24(31)28-12-11-21-22(16-30)27-29(23(21)15-28)14-18-5-9-20(26)10-6-18;15-11-3-1-10(2-4-11)8-18-14-7-16-6-5-12(14)13(9-19)17-18;;/h5-6,9-10,17,19,30H,2-4,7-8,11-16H2,1H3;1-4,16,19H,5-9H2;1H4;1H.

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

ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride has a molecular weight of 771.35 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;[1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanol;methane;hydrochloride is sourced from PubChem (CID 158030656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).