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

C44H57ClF2N6O3 — CID 159851803

IUPAC3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride
SMILESC.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C4CC4)nn(Cc4ccc(F)cc4)c3C2)CC1.Cl.Fc1ccc(Cn2nc(C3CC3)c3c2CNCC3)cc1
InChIInChI=1S/C27H34FN3O3.C16H18FN3.CH4.ClH/c1-2-34-27(33)21-7-3-18(4-8-21)15-25(32)30-14-13-23-24(17-30)31(29-26(23)20-9-10-20)16-19-5-11-22(28)12-6-19;17-13-5-1-11(2-6-13)10-20-15-9-18-8-7-14(15)16(19-20)12-3-4-12;;/h5-6,11-12,18,20-21H,2-4,7-10,13-17H2,1H3;1-2,5-6,12,18H,3-4,7-10H2;1H4;1H
InChIKeyQIVQSNFEDYODCY-UHFFFAOYSA-N
MW791.43 g/mol
LogP8.24
Rot. Bonds10

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

3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride (PubChem CID 159851803) has the molecular formula C44H57ClF2N6O3 and a molecular weight of 791.43 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-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 Name3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride
PubChem CID159851803
Molecular FormulaC44H57ClF2N6O3
Molecular Weight791.43 g/mol
Exact Mass790.41
IUPAC Name3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride
SMILESC.CCOC(=O)C1CCC(CC(=O)N2CCc3c(C4CC4)nn(Cc4ccc(F)cc4)c3C2)CC1.Cl.Fc1ccc(Cn2nc(C3CC3)c3c2CNCC3)cc1
InChIInChI=1S/C27H34FN3O3.C16H18FN3.CH4.ClH/c1-2-34-27(33)21-7-3-18(4-8-21)15-25(32)30-14-13-23-24(17-30)31(29-26(23)20-9-10-20)16-19-5-11-22(28)12-6-19;17-13-5-1-11(2-6-13)10-20-15-9-18-8-7-14(15)16(19-20)12-3-4-12;;/h5-6,11-12,18,20-21H,2-4,7-10,13-17H2,1H3;1-2,5-6,12,18H,3-4,7-10H2;1H4;1H
InChIKeyQIVQSNFEDYODCY-UHFFFAOYSA-N
XLogP8.24
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.43
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 102004370
ethyl 4-[2-[1-[(3-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118561213
ethyl 4-[2-[1-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118561289
ethyl 4-[2-[1-benzyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118561382
ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118561564
ethyl 4-[2-[3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118570114
ethyl 4-[2-[1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118570116
ethyl 4-[2-[3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118570119
ethyl 4-[2-oxo-2-[1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]ethyl]cyclohexane-1-carboxylate
CID 118570131
ethyl 4-[2-[1-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118570153
ethyl 4-[2-[1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118570175
ethyl 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 130214363

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-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-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride (CID 159851803) is 3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-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-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-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-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-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(C4CC4)nn(Cc4ccc(F)cc4)c3C2)CC1.Cl.Fc1ccc(Cn2nc(C3CC3)c3c2CNCC3)cc1.
What is the InChIKey of 3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-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 QIVQSNFEDYODCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3.C16H18FN3.CH4.ClH/c1-2-34-27(33)21-7-3-18(4-8-21)15-25(32)30-14-13-23-24(17-30)31(29-26(23)20-9-10-20)16-19-5-11-22(28)12-6-19;17-13-5-1-11(2-6-13)10-20-15-9-18-8-7-14(15)16(19-20)12-3-4-12;;/h5-6,11-12,18,20-21H,2-4,7-10,13-17H2,1H3;1-2,5-6,12,18H,3-4,7-10H2;1H4;1H.
What are the key properties of 3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate;methane;hydrochloride?
3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-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 791.43 g/mol, XLogP of 8.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;ethyl 4-[2-[3-cyclopropyl-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 159851803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).