2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile

C33H36F2N6O4 — CID 138561397

IUPAC2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)[C@H](O)C(F)F)CC1
InChIInChI=1S/C33H36F2N6O4/c34-31(35)30(42)32(43)41-15-10-27(11-16-41)45-29-6-3-23(17-24(29)18-36)28-7-12-37-33(39-28)38-25-4-1-21(2-5-25)22-8-13-40(14-9-22)26-19-44-20-26/h1-7,12,17,22,26-27,30-31,42H,8-11,13-16,19-20H2,(H,37,38,39)/t30-/m1/s1
InChIKeyYSJAKJPTJUZUKO-SSEXGKCCSA-N
MW618.69 g/mol
LogP4.33
Rot. Bonds9

About 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile

2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 138561397) has the molecular formula C33H36F2N6O4 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
PubChem CID138561397
Molecular FormulaC33H36F2N6O4
Molecular Weight618.69 g/mol
Exact Mass618.28
IUPAC Name2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)[C@H](O)C(F)F)CC1
InChIInChI=1S/C33H36F2N6O4/c34-31(35)30(42)32(43)41-15-10-27(11-16-41)45-29-6-3-23(17-24(29)18-36)28-7-12-37-33(39-28)38-25-4-1-21(2-5-25)22-8-13-40(14-9-22)26-19-44-20-26/h1-7,12,17,22,26-27,30-31,42H,8-11,13-16,19-20H2,(H,37,38,39)/t30-/m1/s1
InChIKeyYSJAKJPTJUZUKO-SSEXGKCCSA-N
XLogP4.33
TPSA123.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile (CID 138561397) is 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(C4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)[C@H](O)C(F)F)CC1.
What is the InChIKey of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is YSJAKJPTJUZUKO-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H36F2N6O4/c34-31(35)30(42)32(43)41-15-10-27(11-16-41)45-29-6-3-23(17-24(29)18-36)28-7-12-37-33(39-28)38-25-4-1-21(2-5-25)22-8-13-40(14-9-22)26-19-44-20-26/h1-7,12,17,22,26-27,30-31,42H,8-11,13-16,19-20H2,(H,37,38,39)/t30-/m1/s1.
What are the key properties of 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile?
2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 618.69 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-3,3-difluoro-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138561397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).