1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C44H48F8N10O3 — CID 159354397

IUPAC1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC1CCc2c(cnn2-c2ccc(F)cc2)N1.CCC(C(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C)n1nc(C(F)(F)F)cc1C.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C22H23F4N5O.C13H14FN3.C9H11F3N2O2/c1-4-17(30-14(3)11-20(28-30)22(24,25)26)21(32)29-13(2)5-10-18-19(29)12-27-31(18)16-8-6-15(23)7-9-16;1-9-2-7-13-12(16-9)8-15-17(13)11-5-3-10(14)4-6-11;1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12/h6-9,11-13,17H,4-5,10H2,1-3H3;3-6,8-9,16H,2,7H2,1H3;4,6H,3H2,1-2H3,(H,15,16)
InChIKeyLHSYKEJTCUIUFI-UHFFFAOYSA-N
MW916.92 g/mol
LogP9.86
Rot. Bonds8

About 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 159354397) has the molecular formula C44H48F8N10O3 and a molecular weight of 916.92 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID159354397
Molecular FormulaC44H48F8N10O3
Molecular Weight916.92 g/mol
Exact Mass916.38
IUPAC Name1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC1CCc2c(cnn2-c2ccc(F)cc2)N1.CCC(C(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C)n1nc(C(F)(F)F)cc1C.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C22H23F4N5O.C13H14FN3.C9H11F3N2O2/c1-4-17(30-14(3)11-20(28-30)22(24,25)26)21(32)29-13(2)5-10-18-19(29)12-27-31(18)16-8-6-15(23)7-9-16;1-9-2-7-13-12(16-9)8-15-17(13)11-5-3-10(14)4-6-11;1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12/h6-9,11-13,17H,4-5,10H2,1-3H3;3-6,8-9,16H,2,7H2,1H3;4,6H,3H2,1-2H3,(H,15,16)
InChIKeyLHSYKEJTCUIUFI-UHFFFAOYSA-N
XLogP9.86
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.92
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid with MolForge

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Related Compounds

lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;methane;hydroxide
CID 157278780
lithium;ethyl 4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoate;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanamide;4-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxobutanoic acid;hydroxide
CID 157283984
3-bromobutan-2-one;4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]propan-1-one;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
CID 157893459
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-hydroxy-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 157990731
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 158013447
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-3-methoxypropan-1-one
CID 158160680
dipotassium;deuterio(fluoro)methane;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate
CID 158347573
2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 158582450
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 159007989
dipotassium;ethyl 2-bromobutanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;hydride;5-methyl-3-(trifluoromethyl)-1H-pyrazole;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;oxido formate
CID 159583055
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid
CID 160252611
2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 160609723

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 159354397) is 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CC1CCc2c(cnn2-c2ccc(F)cc2)N1.CCC(C(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C)n1nc(C(F)(F)F)cc1C.CCC(C(=O)O)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is LHSYKEJTCUIUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O.C13H14FN3.C9H11F3N2O2/c1-4-17(30-14(3)11-20(28-30)22(24,25)26)21(32)29-13(2)5-10-18-19(29)12-27-31(18)16-8-6-15(23)7-9-16;1-9-2-7-13-12(16-9)8-15-17(13)11-5-3-10(14)4-6-11;1-3-6(8(15)16)14-5(2)4-7(13-14)9(10,11)12/h6-9,11-13,17H,4-5,10H2,1-3H3;3-6,8-9,16H,2,7H2,1H3;4,6H,3H2,1-2H3,(H,15,16).
What are the key properties of 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 916.92 g/mol, XLogP of 9.86, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-5-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 159354397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).