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

C32H36F2N8O5 — CID 118979829

IUPAC2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)[C@@H](CO)C5)cc4)n3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C32H36F2N8O5/c1-20(44)30(45)41-9-8-28(32(33,34)18-41)47-27-7-2-21(12-22(27)13-35)29-36-19-37-31(39-29)38-23-3-5-24(6-4-23)40-10-11-42(25(14-40)15-43)26-16-46-17-26/h2-7,12,19-20,25-26,28,43-44H,8-11,14-18H2,1H3,(H,36,37,38,39)/t20-,25+,28-/m0/s1
InChIKeyGZORTYZAMMARJL-OUKRDIKDSA-N
MW650.69 g/mol
LogP2.03
Rot. Bonds9

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

2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979829) has the molecular formula C32H36F2N8O5 and a molecular weight of 650.69 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979829
Molecular FormulaC32H36F2N8O5
Molecular Weight650.69 g/mol
Exact Mass650.28
IUPAC Name2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)[C@@H](CO)C5)cc4)n3)cc2C#N)C(F)(F)C1
InChIInChI=1S/C32H36F2N8O5/c1-20(44)30(45)41-9-8-28(32(33,34)18-41)47-27-7-2-21(12-22(27)13-35)29-36-19-37-31(39-29)38-23-3-5-24(6-4-23)40-10-11-42(25(14-40)15-43)26-16-46-17-26/h2-7,12,19-20,25-26,28,43-44H,8-11,14-18H2,1H3,(H,36,37,38,39)/t20-,25+,28-/m0/s1
InChIKeyGZORTYZAMMARJL-OUKRDIKDSA-N
XLogP2.03
TPSA160.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979829) is 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)[C@@H](CO)C5)cc4)n3)cc2C#N)C(F)(F)C1.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is GZORTYZAMMARJL-OUKRDIKDSA-N. The full InChI is InChI=1S/C32H36F2N8O5/c1-20(44)30(45)41-9-8-28(32(33,34)18-41)47-27-7-2-21(12-22(27)13-35)29-36-19-37-31(39-29)38-23-3-5-24(6-4-23)40-10-11-42(25(14-40)15-43)26-16-46-17-26/h2-7,12,19-20,25-26,28,43-44H,8-11,14-18H2,1H3,(H,36,37,38,39)/t20-,25+,28-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 650.69 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3R)-3-(hydroxymethyl)-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).