5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C23H25FN8O3 — CID 118979907

IUPAC5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCc1c(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4F)c(C#N)c3)n2)cnn1C
InChIInChI=1S/C23H25FN8O3/c1-13-18(10-28-31(13)3)29-23-27-12-26-21(30-23)15-4-5-19(16(8-15)9-25)35-20-6-7-32(11-17(20)24)22(34)14(2)33/h4-5,8,10,12,14,17,20,33H,6-7,11H2,1-3H3,(H,26,27,29,30)/t14-,17-,20-/m0/s1
InChIKeyLBFKDBMDAOTADZ-VHFSOBRXSA-N
MW480.50 g/mol
LogP1.89
Rot. Bonds6

About 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 118979907) has the molecular formula C23H25FN8O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID118979907
Molecular FormulaC23H25FN8O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESCc1c(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4F)c(C#N)c3)n2)cnn1C
InChIInChI=1S/C23H25FN8O3/c1-13-18(10-28-31(13)3)29-23-27-12-26-21(30-23)15-4-5-19(16(8-15)9-25)35-20-6-7-32(11-17(20)24)22(34)14(2)33/h4-5,8,10,12,14,17,20,33H,6-7,11H2,1-3H3,(H,26,27,29,30)/t14-,17-,20-/m0/s1
InChIKeyLBFKDBMDAOTADZ-VHFSOBRXSA-N
XLogP1.89
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile with MolForge

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Related Compounds

5-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 118979158
5-[4-[(6-ethoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 118979855
2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 121249313
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[4-(hydroxymethyl)-1,3-thiazol-5-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980622
2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-(4-imidazol-1-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 118979293
5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
CID 135276767
2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121247061
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979052
2-[3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353747
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979679
2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979724
5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
CID 139353578

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 118979907) is 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is Cc1c(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4F)c(C#N)c3)n2)cnn1C.
What is the InChIKey of 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is LBFKDBMDAOTADZ-VHFSOBRXSA-N. The full InChI is InChI=1S/C23H25FN8O3/c1-13-18(10-28-31(13)3)29-23-27-12-26-21(30-23)15-4-5-19(16(8-15)9-25)35-20-6-7-32(11-17(20)24)22(34)14(2)33/h4-5,8,10,12,14,17,20,33H,6-7,11H2,1-3H3,(H,26,27,29,30)/t14-,17-,20-/m0/s1.
What are the key properties of 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 480.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).