4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride

C44H55ClF2N6O5 — CID 159766821

IUPAC4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(=O)CC1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C(O)CC1CCC(=O)CC1
InChIInChI=1S/C22H26FN3O2.C14H16FN3.C8H12O3.ClH/c1-15-20-10-11-25(22(28)12-16-4-8-19(27)9-5-16)14-21(20)26(24-15)13-17-2-6-18(23)7-3-17;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;9-7-3-1-6(2-4-7)5-8(10)11;/h2-3,6-7,16H,4-5,8-14H2,1H3;2-5,16H,6-9H2,1H3;6H,1-5H2,(H,10,11);1H
InChIKeyHUHPULBHNVJOGX-UHFFFAOYSA-N
MW821.41 g/mol
LogP7.08
Rot. Bonds8

About 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride

4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride (PubChem CID 159766821) has the molecular formula C44H55ClF2N6O5 and a molecular weight of 821.41 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride
PubChem CID159766821
Molecular FormulaC44H55ClF2N6O5
Molecular Weight821.41 g/mol
Exact Mass820.39
IUPAC Name4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(=O)CC1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C(O)CC1CCC(=O)CC1
InChIInChI=1S/C22H26FN3O2.C14H16FN3.C8H12O3.ClH/c1-15-20-10-11-25(22(28)12-16-4-8-19(27)9-5-16)14-21(20)26(24-15)13-17-2-6-18(23)7-3-17;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;9-7-3-1-6(2-4-7)5-8(10)11;/h2-3,6-7,16H,4-5,8-14H2,1H3;2-5,16H,6-9H2,1H3;6H,1-5H2,(H,10,11);1H
InChIKeyHUHPULBHNVJOGX-UHFFFAOYSA-N
XLogP7.08
TPSA139.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.41
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride with MolForge

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Related Compounds

4-[2-[1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 118561417
4-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 130214414
4-[2-[1-[(4-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 130214417
4-[2-[1-[(3,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 130214434
4-[2-[1-[(2,4-difluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 130214435
2-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexyl]acetic acid
CID 130214441
3,3-difluoroazetidine;bis(2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-1-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone);4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;hydrochloride
CID 157125004
(2R)-2-benzyl-N-methyl-5-(3-methyl-4,5,6,7-tetrahydroindazol-1-yl)-4-oxo-N-phenylpentanamide;(2S)-N,2-dimethyl-N,3-diphenylpropanamide;ethylbenzene;(2S)-2-methyl-3-phenylpropanoic acid;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 157571561
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)phenyl]acetic acid
CID 157768543
sodium;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-carboxylic 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;hydroxide
CID 159996416
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[4-(trifluoromethyl)phenyl]acetic acid
CID 160592800
4-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
CID 160835026

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride?
The IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride (CID 159766821) is 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride.
What is the SMILES notation for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride?
The canonical SMILES for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(=O)CC1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C(O)CC1CCC(=O)CC1.
What is the InChIKey of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride?
The InChIKey is HUHPULBHNVJOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2.C14H16FN3.C8H12O3.ClH/c1-15-20-10-11-25(22(28)12-16-4-8-19(27)9-5-16)14-21(20)26(24-15)13-17-2-6-18(23)7-3-17;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;9-7-3-1-6(2-4-7)5-8(10)11;/h2-3,6-7,16H,4-5,8-14H2,1H3;2-5,16H,6-9H2,1H3;6H,1-5H2,(H,10,11);1H.
What are the key properties of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride?
4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride has a molecular weight of 821.41 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride is sourced from PubChem (CID 159766821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).