2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane

About 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane

2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane (PubChem CID 145052636) has the molecular formula C33H40F2N8O5 and a molecular weight of 666.73 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane.

Molecular Properties

Compound Name	2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane
PubChem CID	145052636
Molecular Formula	C33H40F2N8O5
Molecular Weight	666.73 g/mol
Exact Mass	666.31
IUPAC Name	2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane
SMILES	CC.COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChI	InChI=1S/C31H34F2N8O5.C2H6/c1-44-26-13-22(3-4-24(26)40-10-8-39(9-11-40)23-16-45-17-23)37-30-36-19-35-29(38-30)20-2-5-25(21(12-20)14-34)46-27-6-7-41(28(43)15-42)18-31(27,32)33;1-2/h2-5,12-13,19,23,27,42H,6-11,15-18H2,1H3,(H,35,36,37,38);1-2H3/t27-;/m0./s1
InChIKey	YZQIMKOWSAHCRA-YCBFMBTMSA-N
XLogP	3.32
TPSA	149.20 Å²
H-Bond Donors	2
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane?

The IUPAC name of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane (CID 145052636) is 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane.

What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane?

The canonical SMILES for 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane is CC.COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane?

The InChIKey is YZQIMKOWSAHCRA-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H34F2N8O5.C2H6/c1-44-26-13-22(3-4-24(26)40-10-8-39(9-11-40)23-16-45-17-23)37-30-36-19-35-29(38-30)20-2-5-25(21(12-20)14-34)46-27-6-7-41(28(43)15-42)18-31(27,32)33;1-2/h2-5,12-13,19,23,27,42H,6-11,15-18H2,1H3,(H,35,36,37,38);1-2H3/t27-;/m0./s1.

What are the key properties of 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane?

2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane has a molecular weight of 666.73 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile;ethane is sourced from PubChem (CID 145052636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).