5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

C26H25FN8O3 — CID 118979677

IUPAC5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESCc1nn(C)c2cc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@H]5F)c(C#N)c4)n3)ccc12
InChIInChI=1S/C26H25FN8O3/c1-15-19-5-4-18(10-21(19)34(2)33-15)31-26-30-14-29-25(32-26)16-3-6-22(17(9-16)11-28)38-23-7-8-35(12-20(23)27)24(37)13-36/h3-6,9-10,14,20,23,36H,7-8,12-13H2,1-2H3,(H,29,30,31,32)/t20-,23+/m1/s1
InChIKeyKNCDEVRJJHZTFP-OFNKIYASSA-N
MW516.54 g/mol
LogP2.66
Rot. Bonds6

About 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile

5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 118979677) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
PubChem CID118979677
Molecular FormulaC26H25FN8O3
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile
SMILESCc1nn(C)c2cc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@H]5F)c(C#N)c4)n3)ccc12
InChIInChI=1S/C26H25FN8O3/c1-15-19-5-4-18(10-21(19)34(2)33-15)31-26-30-14-29-25(32-26)16-3-6-22(17(9-16)11-28)38-23-7-8-35(12-20(23)27)24(37)13-36/h3-6,9-10,14,20,23,36H,7-8,12-13H2,1-2H3,(H,29,30,31,32)/t20-,23+/m1/s1
InChIKeyKNCDEVRJJHZTFP-OFNKIYASSA-N
XLogP2.66
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile (CID 118979677) is 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is Cc1nn(C)c2cc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@H]5F)c(C#N)c4)n3)ccc12.
What is the InChIKey of 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is KNCDEVRJJHZTFP-OFNKIYASSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-15-19-5-4-18(10-21(19)34(2)33-15)31-26-30-14-29-25(32-26)16-3-6-22(17(9-16)11-28)38-23-7-8-35(12-20(23)27)24(37)13-36/h3-6,9-10,14,20,23,36H,7-8,12-13H2,1-2H3,(H,29,30,31,32)/t20-,23+/m1/s1.
What are the key properties of 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile?
5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 516.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1,3-dimethylindazol-6-yl)amino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118979677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).