ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen

C25H30F5N7 — CID 144771018

IUPACethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen
SMILESCC.CC1(F)CCC(Nc2nc(Nc3cc(F)cc(C#N)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1.[H][H].[H][H]
InChIInChI=1S/C23H20F5N7.C2H6.2H2/c1-22(25)7-5-15(6-8-22)30-20-33-19(17-3-2-4-18(32-17)23(26,27)28)34-21(35-20)31-16-10-13(12-29)9-14(24)11-16;1-2;;/h2-4,9-11,15H,5-8H2,1H3,(H2,30,31,33,34,35);1-2H3;2*1H
InChIKeyJJSYWHYREPQMSA-UHFFFAOYSA-N
MW523.55 g/mol
LogP7.31
Rot. Bonds5

About ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen

ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen (PubChem CID 144771018) has the molecular formula C25H30F5N7 and a molecular weight of 523.55 g/mol. Its IUPAC name is ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen.

Molecular Properties

Compound Nameethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen
PubChem CID144771018
Molecular FormulaC25H30F5N7
Molecular Weight523.55 g/mol
Exact Mass523.25
IUPAC Nameethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen
SMILESCC.CC1(F)CCC(Nc2nc(Nc3cc(F)cc(C#N)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1.[H][H].[H][H]
InChIInChI=1S/C23H20F5N7.C2H6.2H2/c1-22(25)7-5-15(6-8-22)30-20-33-19(17-3-2-4-18(32-17)23(26,27)28)34-21(35-20)31-16-10-13(12-29)9-14(24)11-16;1-2;;/h2-4,9-11,15H,5-8H2,1H3,(H2,30,31,33,34,35);1-2H3;2*1H
InChIKeyJJSYWHYREPQMSA-UHFFFAOYSA-N
XLogP7.31
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen?
The IUPAC name of ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen (CID 144771018) is ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen.
What is the SMILES notation for ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen?
The canonical SMILES for ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen is CC.CC1(F)CCC(Nc2nc(Nc3cc(F)cc(C#N)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1.[H][H].[H][H].
What is the InChIKey of ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen?
The InChIKey is JJSYWHYREPQMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N7.C2H6.2H2/c1-22(25)7-5-15(6-8-22)30-20-33-19(17-3-2-4-18(32-17)23(26,27)28)34-21(35-20)31-16-10-13(12-29)9-14(24)11-16;1-2;;/h2-4,9-11,15H,5-8H2,1H3,(H2,30,31,33,34,35);1-2H3;2*1H.
What are the key properties of ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen?
ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen has a molecular weight of 523.55 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-5-[[4-[(4-fluoro-4-methylcyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]benzonitrile;molecular hydrogen is sourced from PubChem (CID 144771018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).