3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

C22H22F3N5O3 — CID 136639280

IUPAC3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
SMILESCOC(C)(c1ccc(Nc2nn(C3COCCC3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N5O3/c1-21(32-2,22(23,24)25)14-3-5-15(6-4-14)28-19-18-16(7-9-27-20(18)31)30(29-19)17-12-33-10-8-13(17)11-26/h3-7,9,13,17H,8,10,12H2,1-2H3,(H,27,31)(H,28,29)
InChIKeySJYUNPKZVYAKTA-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.99
Rot. Bonds5

About 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile

3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (PubChem CID 136639280) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
PubChem CID136639280
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
SMILESCOC(C)(c1ccc(Nc2nn(C3COCCC3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F
InChIInChI=1S/C22H22F3N5O3/c1-21(32-2,22(23,24)25)14-3-5-15(6-4-14)28-19-18-16(7-9-27-20(18)31)30(29-19)17-12-33-10-8-13(17)11-26/h3-7,9,13,17H,8,10,12H2,1-2H3,(H,27,31)(H,28,29)
InChIKeySJYUNPKZVYAKTA-UHFFFAOYSA-N
XLogP3.99
TPSA104.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[4-oxo-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298354
(3R)-3-(3-anilino-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl)oxane-4-carbonitrile
CID 137298327
(3R,4S)-3-[3-(4-fluoro-3-methoxyanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137169235
(3R)-3-[3-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298377
(3R,4S)-3-[3-[4-[1-(cyclopropylamino)-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 136950512
(3R)-3-[4-oxo-3-[4-[2-(trifluoromethyl)piperidin-2-yl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298337
(3R,4S)-3-[3-[4-[1-[(2,2-dimethylcyclopropyl)amino]-2,2,2-trifluoroethyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137091260
1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281997
(3R,4S)-3-[4-oxo-3-[4-[1-(triazol-2-yl)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137091259
(3R,4S)-3-[3-[4-(2-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 136950511
(3R)-3-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298368
(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298323

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The IUPAC name of 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile (CID 136639280) is 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is COC(C)(c1ccc(Nc2nn(C3COCCC3C#N)c3cc[nH]c(=O)c23)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
The InChIKey is SJYUNPKZVYAKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-21(32-2,22(23,24)25)14-3-5-15(6-4-14)28-19-18-16(7-9-27-20(18)31)30(29-19)17-12-33-10-8-13(17)11-26/h3-7,9,13,17H,8,10,12H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile?
3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile has a molecular weight of 461.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 136639280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).