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

C32H37FN8O4 — CID 118978988

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-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](C)C5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H37FN8O4/c1-20-15-39(11-12-41(20)26-17-44-18-26)25-6-4-24(5-7-25)37-32-36-19-35-30(38-32)22-3-8-28(23(13-22)14-34)45-29-9-10-40(16-27(29)33)31(43)21(2)42/h3-8,13,19-21,26-27,29,42H,9-12,15-18H2,1-2H3,(H,35,36,37,38)/t20-,21-,27+,29-/m0/s1
InChIKeyOVWZLWGXHAZWNX-ORDLOIQJSA-N
MW616.70 g/mol
LogP2.76
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-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-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978988) has the molecular formula C32H37FN8O4 and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-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-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118978988
Molecular FormulaC32H37FN8O4
Molecular Weight616.70 g/mol
Exact Mass616.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-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](C)C5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H37FN8O4/c1-20-15-39(11-12-41(20)26-17-44-18-26)25-6-4-24(5-7-25)37-32-36-19-35-30(38-32)22-3-8-28(23(13-22)14-34)45-29-9-10-40(16-27(29)33)31(43)21(2)42/h3-8,13,19-21,26-27,29,42H,9-12,15-18H2,1-2H3,(H,35,36,37,38)/t20-,21-,27+,29-/m0/s1
InChIKeyOVWZLWGXHAZWNX-ORDLOIQJSA-N
XLogP2.76
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-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-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978988) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-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-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-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-[(3S)-3-methyl-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](C)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-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is OVWZLWGXHAZWNX-ORDLOIQJSA-N. The full InChI is InChI=1S/C32H37FN8O4/c1-20-15-39(11-12-41(20)26-17-44-18-26)25-6-4-24(5-7-25)37-32-36-19-35-30(38-32)22-3-8-28(23(13-22)14-34)45-29-9-10-40(16-27(29)33)31(43)21(2)42/h3-8,13,19-21,26-27,29,42H,9-12,15-18H2,1-2H3,(H,35,36,37,38)/t20-,21-,27+,29-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-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-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 616.70 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).