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

C40H49ClF6N6O3 — CID 161304258

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

3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride (PubChem CID 161304258) has the molecular formula C40H49ClF6N6O3 and a molecular weight of 811.31 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride
• PubChem CID: 161304258
• Molecular Formula: C40H49ClF6N6O3
• Molecular Weight: 811.31 g/mol
• Exact Mass: 810.35
• IUPAC Name: 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride
• SMILES: C.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.Cl.Fc1ccc(Cn2nc(C(F)F)c3c2CNCC3)cc1
• InChI: InChI=1S/C25H30F3N3O3.C14H14F3N3.CH4.ClH/c1-2-34-25(33)18-7-3-16(4-8-18)13-22(32)30-12-11-20-21(15-30)31(29-23(20)24(27)28)14-17-5-9-19(26)10-6-17;15-10-3-1-9(2-4-10)8-20-12-7-18-6-5-11(12)13(19-20)14(16)17;;/h5-6,9-10,16,18,24H,2-4,7-8,11-15H2,1H3;1-4,14,18H,5-8H2;1H4;1H
• InChIKey: HVQKVOHUEGHRJG-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.31
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride (CID 161304258) is 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride.

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

The canonical SMILES for 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride is C.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C(F)F)nn(Cc4ccc(F)cc4)c3C2)CC1.Cl.Fc1ccc(Cn2nc(C(F)F)c3c2CNCC3)cc1.

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

The InChIKey is HVQKVOHUEGHRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3.C14H14F3N3.CH4.ClH/c1-2-34-25(33)18-7-3-16(4-8-18)13-22(32)30-12-11-20-21(15-30)31(29-23(20)24(27)28)14-17-5-9-19(26)10-6-17;15-10-3-1-9(2-4-10)8-20-12-7-18-6-5-11(12)13(19-20)14(16)17;;/h5-6,9-10,16,18,24H,2-4,7-8,11-15H2,1H3;1-4,14,18H,5-8H2;1H4;1H.

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

3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride has a molecular weight of 811.31 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride is sourced from PubChem (CID 161304258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).