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

C31H29FN6O4 — CID 121262281

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(-c5ccn(C)c(=O)c5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C31H29FN6O4/c1-19(39)31(41)38-14-11-27(25(32)18-38)42-26-8-5-22(15-23(26)17-33)30-34-12-9-28(36-30)35-24-6-3-20(4-7-24)21-10-13-37(2)29(40)16-21/h3-10,12-13,15-16,19,25,27,39H,11,14,18H2,1-2H3,(H,34,35,36)/t19-,25+,27-/m0/s1
InChIKeyXZLKUMSRXGWGPJ-UYDITSSVSA-N
MW568.61 g/mol
LogP3.82
Rot. Bonds7

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262281) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262281
Molecular FormulaC31H29FN6O4
Molecular Weight568.61 g/mol
Exact Mass568.22
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(-c5ccn(C)c(=O)c5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C31H29FN6O4/c1-19(39)31(41)38-14-11-27(25(32)18-38)42-26-8-5-22(15-23(26)17-33)30-34-12-9-28(36-30)35-24-6-3-20(4-7-24)21-10-13-37(2)29(40)16-21/h3-10,12-13,15-16,19,25,27,39H,11,14,18H2,1-2H3,(H,34,35,36)/t19-,25+,27-/m0/s1
InChIKeyXZLKUMSRXGWGPJ-UYDITSSVSA-N
XLogP3.82
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile with MolForge

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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-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile (CID 121262281) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-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-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(-c5ccn(C)c(=O)c5)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-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is XZLKUMSRXGWGPJ-UYDITSSVSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-19(39)31(41)38-14-11-27(25(32)18-38)42-26-8-5-22(15-23(26)17-33)30-34-12-9-28(36-30)35-24-6-3-20(4-7-24)21-10-13-37(2)29(40)16-21/h3-10,12-13,15-16,19,25,27,39H,11,14,18H2,1-2H3,(H,34,35,36)/t19-,25+,27-/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-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 568.61 g/mol, XLogP of 3.82, 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-[4-(1-methyl-2-oxo-4-pyridinyl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).