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

C22H22FN7O3S — CID 118979822

IUPAC2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1ncc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4F)c(C#N)c3)n2)s1
InChIInChI=1S/C22H22FN7O3S/c1-12(31)21(32)30-6-5-18(16(23)10-30)33-17-4-3-14(7-15(17)8-24)20-26-11-27-22(29-20)28-19-9-25-13(2)34-19/h3-4,7,9,11-12,16,18,31H,5-6,10H2,1-2H3,(H,26,27,28,29)/t12-,16-,18-/m0/s1
InChIKeyXDWPKGIZJLZNOI-IWEFOYFVSA-N
MW483.53 g/mol
LogP2.62
Rot. Bonds6

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

2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979822) has the molecular formula C22H22FN7O3S and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979822
Molecular FormulaC22H22FN7O3S
Molecular Weight483.53 g/mol
Exact Mass483.15
IUPAC Name2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCc1ncc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4F)c(C#N)c3)n2)s1
InChIInChI=1S/C22H22FN7O3S/c1-12(31)21(32)30-6-5-18(16(23)10-30)33-17-4-3-14(7-15(17)8-24)20-26-11-27-22(29-20)28-19-9-25-13(2)34-19/h3-4,7,9,11-12,16,18,31H,5-6,10H2,1-2H3,(H,26,27,28,29)/t12-,16-,18-/m0/s1
InChIKeyXDWPKGIZJLZNOI-IWEFOYFVSA-N
XLogP2.62
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979822) is 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile is Cc1ncc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@@H]4F)c(C#N)c3)n2)s1.
What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is XDWPKGIZJLZNOI-IWEFOYFVSA-N. The full InChI is InChI=1S/C22H22FN7O3S/c1-12(31)21(32)30-6-5-18(16(23)10-30)33-17-4-3-14(7-15(17)8-24)20-26-11-27-22(29-20)28-19-9-25-13(2)34-19/h3-4,7,9,11-12,16,18,31H,5-6,10H2,1-2H3,(H,26,27,28,29)/t12-,16-,18-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 483.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[(2-methyl-1,3-thiazol-5-yl)amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).