(4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one

C24H24F3N5O2 — CID 161392249

IUPAC(4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one
SMILESCc1n[nH]c(C)c1[C@@H](C)CC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIInChI=1S/C24H24F3N5O2/c1-13(20-14(2)29-30-15(20)3)10-17(33)12-34-19-11-18(24(25,26)27)21-22(16-8-6-5-7-9-16)31-32(4)23(21)28-19/h5-9,11,13H,10,12H2,1-4H3,(H,29,30)/t13-/m0/s1
InChIKeyVTDGDFYQKIFEET-ZDUSSCGKSA-N
MW471.48 g/mol
LogP5.14
Rot. Bonds7

About (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one

(4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one (PubChem CID 161392249) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one.

Molecular Properties

Compound Name(4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one
PubChem CID161392249
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name(4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one
SMILESCc1n[nH]c(C)c1[C@@H](C)CC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIInChI=1S/C24H24F3N5O2/c1-13(20-14(2)29-30-15(20)3)10-17(33)12-34-19-11-18(24(25,26)27)21-22(16-8-6-5-7-9-16)31-32(4)23(21)28-19/h5-9,11,13H,10,12H2,1-4H3,(H,29,30)/t13-/m0/s1
InChIKeyVTDGDFYQKIFEET-ZDUSSCGKSA-N
XLogP5.14
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-methyl-6-oxo-3-phenyl-4-(trifluoromethyl)-1,6-dihydro-7H-pyrazolo[3,4-b]pyridin-7-yl]-N-(1-phenylethyl)acetamide
CID 50799599
N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 53242213
2-[3-cyclopropyl-4-(difluoromethyl)-1-methylpyrazolo[3,4-b]pyridin-6-yl]oxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 67209228
N-[1-(4-methoxyphenyl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209346
N-[1-(2-methoxyphenyl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209359
N-[1-(3-methoxyphenyl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209405
N-[(4-methoxyphenyl)methyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209610
2-[4-(difluoromethyl)-1-methyl-3-phenylpyrazolo[3,4-b]pyridin-6-yl]oxy-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 67209817
N-[(1S)-1-phenylethyl]-2-[[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]oxy]acetamide
CID 69915149
2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-[(1S)-1-phenylethyl]acetamide
CID 70816905
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 70817021
(S)-N-(1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl)-2-(1-methyl-3-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yloxy)acetamide
CID 70817239

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one?
The IUPAC name of (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one (CID 161392249) is (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one.
What is the SMILES notation for (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one?
The canonical SMILES for (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one is Cc1n[nH]c(C)c1[C@@H](C)CC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1.
What is the InChIKey of (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one?
The InChIKey is VTDGDFYQKIFEET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-13(20-14(2)29-30-15(20)3)10-17(33)12-34-19-11-18(24(25,26)27)21-22(16-8-6-5-7-9-16)31-32(4)23(21)28-19/h5-9,11,13H,10,12H2,1-4H3,(H,29,30)/t13-/m0/s1.
What are the key properties of (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one?
(4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one has a molecular weight of 471.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypentan-2-one is sourced from PubChem (CID 161392249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).