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

C31H36FN7O3 — CID 121247051

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-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)CC1
InChIInChI=1S/C31H36FN7O3/c1-19-14-24(5-6-25(19)21-8-11-38(3)12-9-21)36-31-35-18-34-29(37-31)22-4-7-27(23(15-22)16-33)42-28-10-13-39(17-26(28)32)30(41)20(2)40/h4-7,14-15,18,20-21,26,28,40H,8-13,17H2,1-3H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1
InChIKeyWUOSUEXRIIWVRA-GFNGZDJJSA-N
MW573.67 g/mol
LogP3.97
Rot. Bonds7

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247051) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-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-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID121247051
Molecular FormulaC31H36FN7O3
Molecular Weight573.67 g/mol
Exact Mass573.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-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)CC1
InChIInChI=1S/C31H36FN7O3/c1-19-14-24(5-6-25(19)21-8-11-38(3)12-9-21)36-31-35-18-34-29(37-31)22-4-7-27(23(15-22)16-33)42-28-10-13-39(17-26(28)32)30(41)20(2)40/h4-7,14-15,18,20-21,26,28,40H,8-13,17H2,1-3H3,(H,34,35,36,37)/t20-,26+,28-/m0/s1
InChIKeyWUOSUEXRIIWVRA-GFNGZDJJSA-N
XLogP3.97
TPSA127.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-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-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247051) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-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-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-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-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-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)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is WUOSUEXRIIWVRA-GFNGZDJJSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-19-14-24(5-6-25(19)21-8-11-38(3)12-9-21)36-31-35-18-34-29(37-31)22-4-7-27(23(15-22)16-33)42-28-10-13-39(17-26(28)32)30(41)20(2)40/h4-7,14-15,18,20-21,26,28,40H,8-13,17H2,1-3H3,(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-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 573.67 g/mol, XLogP of 3.97, 7 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-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).