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

C33H39FN8O4 — CID 118979085

IUPAC2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC(C)[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@@H](F)C1
InChIInChI=1S/C33H39FN8O4/c1-21(2)30(43)32(44)42-10-9-29(27(34)17-42)46-28-8-3-22(15-23(28)16-35)31-36-20-37-33(39-31)38-24-4-6-25(7-5-24)40-11-13-41(14-12-40)26-18-45-19-26/h3-8,15,20-21,26-27,29-30,43H,9-14,17-19H2,1-2H3,(H,36,37,38,39)/t27-,29-,30-/m0/s1
InChIKeyUIAOZACQTYLTEA-BKHJTQGXSA-N
MW630.73 g/mol
LogP3.01
Rot. Bonds9

About 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979085) has the molecular formula C33H39FN8O4 and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979085
Molecular FormulaC33H39FN8O4
Molecular Weight630.73 g/mol
Exact Mass630.31
IUPAC Name2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC(C)[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@@H](F)C1
InChIInChI=1S/C33H39FN8O4/c1-21(2)30(43)32(44)42-10-9-29(27(34)17-42)46-28-8-3-22(15-23(28)16-35)31-36-20-37-33(39-31)38-24-4-6-25(7-5-24)40-11-13-41(14-12-40)26-18-45-19-26/h3-8,15,20-21,26-27,29-30,43H,9-14,17-19H2,1-2H3,(H,36,37,38,39)/t27-,29-,30-/m0/s1
InChIKeyUIAOZACQTYLTEA-BKHJTQGXSA-N
XLogP3.01
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 53.01
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-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[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-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979085) is 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC(C)[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@@H](F)C1.
What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is UIAOZACQTYLTEA-BKHJTQGXSA-N. The full InChI is InChI=1S/C33H39FN8O4/c1-21(2)30(43)32(44)42-10-9-29(27(34)17-42)46-28-8-3-22(15-23(28)16-35)31-36-20-37-33(39-31)38-24-4-6-25(7-5-24)40-11-13-41(14-12-40)26-18-45-19-26/h3-8,15,20-21,26-27,29-30,43H,9-14,17-19H2,1-2H3,(H,36,37,38,39)/t27-,29-,30-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 630.73 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-fluoro-1-[(2S)-2-hydroxy-3-methylbutanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).