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

C35H40FN9O4 — CID 118979704

IUPAC2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)CN(C(=O)C2CCC(=O)N2)C[C@H](F)[C@@H]1Oc1ccc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
InChIInChI=1S/C35H40FN9O4/c1-35(2)20-45(33(47)28-8-10-30(46)41-28)17-27(36)31(35)49-29-9-3-22(15-23(29)16-37)32-38-21-39-34(42-32)40-24-4-6-25(7-5-24)43-11-13-44(14-12-43)26-18-48-19-26/h3-7,9,15,21,26-28,31H,8,10-14,17-20H2,1-2H3,(H,41,46)(H,38,39,40,42)/t27-,28?,31-/m0/s1
InChIKeyQGBNYRZRJSAUOB-ZVQFGFPDSA-N
MW669.76 g/mol
LogP2.91
Rot. Bonds8

About 2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979704) has the molecular formula C35H40FN9O4 and a molecular weight of 669.76 g/mol. Its IUPAC name is 2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)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-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979704
Molecular FormulaC35H40FN9O4
Molecular Weight669.76 g/mol
Exact Mass669.32
IUPAC Name2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)CN(C(=O)C2CCC(=O)N2)C[C@H](F)[C@@H]1Oc1ccc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
InChIInChI=1S/C35H40FN9O4/c1-35(2)20-45(33(47)28-8-10-30(46)41-28)17-27(36)31(35)49-29-9-3-22(15-23(29)16-37)32-38-21-39-34(42-32)40-24-4-6-25(7-5-24)43-11-13-44(14-12-43)26-18-48-19-26/h3-7,9,15,21,26-28,31H,8,10-14,17-20H2,1-2H3,(H,41,46)(H,38,39,40,42)/t27-,28?,31-/m0/s1
InChIKeyQGBNYRZRJSAUOB-ZVQFGFPDSA-N
XLogP2.91
TPSA148.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)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-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979704) is 2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)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-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)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-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC1(C)CN(C(=O)C2CCC(=O)N2)C[C@H](F)[C@@H]1Oc1ccc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N.
What is the InChIKey of 2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)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 QGBNYRZRJSAUOB-ZVQFGFPDSA-N. The full InChI is InChI=1S/C35H40FN9O4/c1-35(2)20-45(33(47)28-8-10-30(46)41-28)17-27(36)31(35)49-29-9-3-22(15-23(29)16-37)32-38-21-39-34(42-32)40-24-4-6-25(7-5-24)43-11-13-44(14-12-43)26-18-48-19-26/h3-7,9,15,21,26-28,31H,8,10-14,17-20H2,1-2H3,(H,41,46)(H,38,39,40,42)/t27-,28?,31-/m0/s1.
What are the key properties of 2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)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 669.76 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5S)-5-fluoro-3,3-dimethyl-1-(5-oxopyrrolidine-2-carbonyl)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 118979704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).