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

C28H30FN7O3 — CID 118979648

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc([C@H]5CCCN5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C28H30FN7O3/c1-17(37)27(38)36-12-10-25(22(29)15-36)39-24-9-6-19(13-20(24)14-30)26-32-16-33-28(35-26)34-21-7-4-18(5-8-21)23-3-2-11-31-23/h4-9,13,16-17,22-23,25,31,37H,2-3,10-12,15H2,1H3,(H,32,33,34,35)/t17-,22+,23+,25-/m0/s1
InChIKeyGBDGRXDOLFLBAV-GHBLRSOESA-N
MW531.59 g/mol
LogP3.28
Rot. Bonds7

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979648) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-pyrrolidin-2-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-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979648
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc([C@H]5CCCN5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C28H30FN7O3/c1-17(37)27(38)36-12-10-25(22(29)15-36)39-24-9-6-19(13-20(24)14-30)26-32-16-33-28(35-26)34-21-7-4-18(5-8-21)23-3-2-11-31-23/h4-9,13,16-17,22-23,25,31,37H,2-3,10-12,15H2,1H3,(H,32,33,34,35)/t17-,22+,23+,25-/m0/s1
InChIKeyGBDGRXDOLFLBAV-GHBLRSOESA-N
XLogP3.28
TPSA136.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.28
H-Bond Donors ≤ 53
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-[4-[(2R)-pyrrolidin-2-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-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979648) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-pyrrolidin-2-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-[4-[(2R)-pyrrolidin-2-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-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc([C@H]5CCCN5)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is GBDGRXDOLFLBAV-GHBLRSOESA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-17(37)27(38)36-12-10-25(22(29)15-36)39-24-9-6-19(13-20(24)14-30)26-32-16-33-28(35-26)34-21-7-4-18(5-8-21)23-3-2-11-31-23/h4-9,13,16-17,22-23,25,31,37H,2-3,10-12,15H2,1H3,(H,32,33,34,35)/t17-,22+,23+,25-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 531.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 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-[(2R)-pyrrolidin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).