2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile

C31H34FN7O4 — CID 121247084

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C=O)CC1
InChIInChI=1S/C31H34FN7O4/c1-19-13-24(4-5-25(19)21-7-10-38(18-40)11-8-21)36-31-35-17-34-29(37-31)22-3-6-27(23(14-22)15-33)43-28-9-12-39(16-26(28)32)30(42)20(2)41/h3-6,13-14,17-18,20-21,26,28,41H,7-12,16H2,1-2H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1
InChIKeyXYLDHWOGWNKCSD-GFNGZDJJSA-N
MW587.66 g/mol
LogP3.50
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247084) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID121247084
Molecular FormulaC31H34FN7O4
Molecular Weight587.66 g/mol
Exact Mass587.27
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C=O)CC1
InChIInChI=1S/C31H34FN7O4/c1-19-13-24(4-5-25(19)21-7-10-38(18-40)11-8-21)36-31-35-17-34-29(37-31)22-3-6-27(23(14-22)15-33)43-28-9-12-39(16-26(28)32)30(42)20(2)41/h3-6,13-14,17-18,20-21,26,28,41H,7-12,16H2,1-2H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1
InChIKeyXYLDHWOGWNKCSD-GFNGZDJJSA-N
XLogP3.50
TPSA144.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247084) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile is Cc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C=O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is XYLDHWOGWNKCSD-GFNGZDJJSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-19-13-24(4-5-25(19)21-7-10-38(18-40)11-8-21)36-31-35-17-34-29(37-31)22-3-6-27(23(14-22)15-33)43-28-9-12-39(16-26(28)32)30(42)20(2)41/h3-6,13-14,17-18,20-21,26,28,41H,7-12,16H2,1-2H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 587.66 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-formylpiperidin-4-yl)-3-methylanilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).