2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C31H35FN8O4 — CID 118979824

IUPAC2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@H]5F)c(C#N)c4)n3)cc2)CCN1C1COC1
InChIInChI=1S/C31H35FN8O4/c1-20-14-38(10-11-40(20)25-17-43-18-25)24-5-3-23(4-6-24)36-31-35-19-34-30(37-31)21-2-7-27(22(12-21)13-33)44-28-8-9-39(15-26(28)32)29(42)16-41/h2-7,12,19-20,25-26,28,41H,8-11,14-18H2,1H3,(H,34,35,36,37)/t20-,26-,28+/m1/s1
InChIKeyKTMJREQYLFKXSQ-LVPRMVSMSA-N
MW602.67 g/mol
LogP2.37
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979824) has the molecular formula C31H35FN8O4 and a molecular weight of 602.67 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979824
Molecular FormulaC31H35FN8O4
Molecular Weight602.67 g/mol
Exact Mass602.28
IUPAC Name2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@H]5F)c(C#N)c4)n3)cc2)CCN1C1COC1
InChIInChI=1S/C31H35FN8O4/c1-20-14-38(10-11-40(20)25-17-43-18-25)24-5-3-23(4-6-24)36-31-35-19-34-30(37-31)21-2-7-27(22(12-21)13-33)44-28-8-9-39(15-26(28)32)29(42)16-41/h2-7,12,19-20,25-26,28,41H,8-11,14-18H2,1H3,(H,34,35,36,37)/t20-,26-,28+/m1/s1
InChIKeyKTMJREQYLFKXSQ-LVPRMVSMSA-N
XLogP2.37
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979824) is 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@@H]1CN(c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)CO)C[C@H]5F)c(C#N)c4)n3)cc2)CCN1C1COC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is KTMJREQYLFKXSQ-LVPRMVSMSA-N. The full InChI is InChI=1S/C31H35FN8O4/c1-20-14-38(10-11-40(20)25-17-43-18-25)24-5-3-23(4-6-24)36-31-35-19-34-30(37-31)21-2-7-27(22(12-21)13-33)44-28-8-9-39(15-26(28)32)29(42)16-41/h2-7,12,19-20,25-26,28,41H,8-11,14-18H2,1H3,(H,34,35,36,37)/t20-,26-,28+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 602.67 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).