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

C53H67Cl3F8N6O7 — CID 161125858

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride
SMILESC.CCOC(=O)C1CCC(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.CCOC(=O)C1CCC(C(C)C(=O)O)CC1.Cl.Fc1cc(Cl)ccc1Cn1nc(C(F)(F)F)c2c1CNCC2
InChIInChI=1S/C26H30ClF4N3O3.C14H12ClF4N3.C12H20O4.CH4.ClH/c1-3-37-25(36)17-6-4-16(5-7-17)15(2)24(35)33-11-10-20-22(14-33)34(32-23(20)26(29,30)31)13-18-8-9-19(27)12-21(18)28;15-9-2-1-8(11(16)5-9)7-22-12-6-20-4-3-10(12)13(21-22)14(17,18)19;1-3-16-12(15)10-6-4-9(5-7-10)8(2)11(13)14;;/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3;1-2,5,20H,3-4,6-7H2;8-10H,3-7H2,1-2H3,(H,13,14);1H4;1H
InChIKeyXLOGZMTWHPALAN-UHFFFAOYSA-N
MW1158.50 g/mol
LogP12.16
Rot. Bonds12

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

1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride (PubChem CID 161125858) has the molecular formula C53H67Cl3F8N6O7 and a molecular weight of 1158.50 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride
PubChem CID161125858
Molecular FormulaC53H67Cl3F8N6O7
Molecular Weight1158.50 g/mol
Exact Mass1156.40
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride
SMILESC.CCOC(=O)C1CCC(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.CCOC(=O)C1CCC(C(C)C(=O)O)CC1.Cl.Fc1cc(Cl)ccc1Cn1nc(C(F)(F)F)c2c1CNCC2
InChIInChI=1S/C26H30ClF4N3O3.C14H12ClF4N3.C12H20O4.CH4.ClH/c1-3-37-25(36)17-6-4-16(5-7-17)15(2)24(35)33-11-10-20-22(14-33)34(32-23(20)26(29,30)31)13-18-8-9-19(27)12-21(18)28;15-9-2-1-8(11(16)5-9)7-22-12-6-20-4-3-10(12)13(21-22)14(17,18)19;1-3-16-12(15)10-6-4-9(5-7-10)8(2)11(13)14;;/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3;1-2,5,20H,3-4,6-7H2;8-10H,3-7H2,1-2H3,(H,13,14);1H4;1H
InChIKeyXLOGZMTWHPALAN-UHFFFAOYSA-N
XLogP12.16
TPSA157.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.50
LogP ≤ 512.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 118561247
1-[(4-chloro-2-fluorophenyl)methyl]-4-(4-ethoxycarbonylcyclohexyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
CID 118561322
methyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 118561325
4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylic acid
CID 118561333
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 118561431
ethyl 4-[2-[1-[(4-chlorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118561467
ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate
CID 118561509
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
CID 118561541
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]adamantane-1-carboxylic acid
CID 118562004
ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 118570147
ethyl 4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 130214405
4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 130214416

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride (CID 161125858) is 1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride is C.CCOC(=O)C1CCC(C(C)C(=O)N2CCc3c(C(F)(F)F)nn(Cc4ccc(Cl)cc4F)c3C2)CC1.CCOC(=O)C1CCC(C(C)C(=O)O)CC1.Cl.Fc1cc(Cl)ccc1Cn1nc(C(F)(F)F)c2c1CNCC2.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride?
The InChIKey is XLOGZMTWHPALAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF4N3O3.C14H12ClF4N3.C12H20O4.CH4.ClH/c1-3-37-25(36)17-6-4-16(5-7-17)15(2)24(35)33-11-10-20-22(14-33)34(32-23(20)26(29,30)31)13-18-8-9-19(27)12-21(18)28;15-9-2-1-8(11(16)5-9)7-22-12-6-20-4-3-10(12)13(21-22)14(17,18)19;1-3-16-12(15)10-6-4-9(5-7-10)8(2)11(13)14;;/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3;1-2,5,20H,3-4,6-7H2;8-10H,3-7H2,1-2H3,(H,13,14);1H4;1H.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride?
1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride has a molecular weight of 1158.50 g/mol, XLogP of 12.16, 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]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-ethoxycarbonylcyclohexyl)propanoic acid;ethyl 4-[1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-1-oxopropan-2-yl]cyclohexane-1-carboxylate;methane;hydrochloride is sourced from PubChem (CID 161125858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).