2-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C34H38FN9O4 — CID 118978985

IUPAC2-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCCC(=O)N2)C[C@H]1F
InChIInChI=1S/C34H38FN9O4/c35-27-18-44(33(46)28-2-1-3-31(45)40-28)11-10-30(27)48-29-9-4-22(16-23(29)17-36)32-37-21-38-34(41-32)39-24-5-7-25(8-6-24)42-12-14-43(15-13-42)26-19-47-20-26/h4-9,16,21,26-28,30H,1-3,10-15,18-20H2,(H,40,45)(H,37,38,39,41)/t27-,28?,30+/m1/s1
InChIKeyQKOHTLRHPMZEDI-YPXYZIOHSA-N
MW655.74 g/mol
LogP2.66
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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 118978985) has the molecular formula C34H38FN9O4 and a molecular weight of 655.74 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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 CID118978985
Molecular FormulaC34H38FN9O4
Molecular Weight655.74 g/mol
Exact Mass655.30
IUPAC Name2-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCCC(=O)N2)C[C@H]1F
InChIInChI=1S/C34H38FN9O4/c35-27-18-44(33(46)28-2-1-3-31(45)40-28)11-10-30(27)48-29-9-4-22(16-23(29)17-36)32-37-21-38-34(41-32)39-24-5-7-25(8-6-24)42-12-14-43(15-13-42)26-19-47-20-26/h4-9,16,21,26-28,30H,1-3,10-15,18-20H2,(H,40,45)(H,37,38,39,41)/t27-,28?,30+/m1/s1
InChIKeyQKOHTLRHPMZEDI-YPXYZIOHSA-N
XLogP2.66
TPSA148.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.74
LogP ≤ 52.66
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-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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 118978985) is 2-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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 N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCCC(=O)N2)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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 QKOHTLRHPMZEDI-YPXYZIOHSA-N. The full InChI is InChI=1S/C34H38FN9O4/c35-27-18-44(33(46)28-2-1-3-31(45)40-28)11-10-30(27)48-29-9-4-22(16-23(29)17-36)32-37-21-38-34(41-32)39-24-5-7-25(8-6-24)42-12-14-43(15-13-42)26-19-47-20-26/h4-9,16,21,26-28,30H,1-3,10-15,18-20H2,(H,40,45)(H,37,38,39,41)/t27-,28?,30+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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-[(3R,4S)-3-fluoro-1-(6-oxopiperidine-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 655.74 g/mol, XLogP of 2.66, 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-(6-oxopiperidine-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 118978985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).