2-[(4S)-3,3-difluoro-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

C33H35F2N9O4 — CID 121246978

IUPAC2-[(4S)-3,3-difluoro-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
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCC(=O)N2)CC1(F)F
InChIInChI=1S/C33H35F2N9O4/c34-33(35)19-44(31(46)26-6-8-29(45)40-26)10-9-28(33)48-27-7-1-21(15-22(27)16-36)30-37-20-38-32(41-30)39-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-47-18-25/h1-5,7,15,20,25-26,28H,6,8-14,17-19H2,(H,40,45)(H,37,38,39,41)/t26?,28-/m0/s1
InChIKeyDERUAVKPXVIDJF-RXBHZZDJSA-N
MW659.70 g/mol
LogP2.57
Rot. Bonds8

About 2-[(4S)-3,3-difluoro-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-[(4S)-3,3-difluoro-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 121246978) has the molecular formula C33H35F2N9O4 and a molecular weight of 659.70 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-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-[(4S)-3,3-difluoro-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 CID121246978
Molecular FormulaC33H35F2N9O4
Molecular Weight659.70 g/mol
Exact Mass659.28
IUPAC Name2-[(4S)-3,3-difluoro-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
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCC(=O)N2)CC1(F)F
InChIInChI=1S/C33H35F2N9O4/c34-33(35)19-44(31(46)26-6-8-29(45)40-26)10-9-28(33)48-27-7-1-21(15-22(27)16-36)30-37-20-38-32(41-30)39-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-47-18-25/h1-5,7,15,20,25-26,28H,6,8-14,17-19H2,(H,40,45)(H,37,38,39,41)/t26?,28-/m0/s1
InChIKeyDERUAVKPXVIDJF-RXBHZZDJSA-N
XLogP2.57
TPSA148.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 52.57
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-[(4S)-3,3-difluoro-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-[(4S)-3,3-difluoro-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 121246978) is 2-[(4S)-3,3-difluoro-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-[(4S)-3,3-difluoro-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-[(4S)-3,3-difluoro-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 N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)C2CCC(=O)N2)CC1(F)F.
What is the InChIKey of 2-[(4S)-3,3-difluoro-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 DERUAVKPXVIDJF-RXBHZZDJSA-N. The full InChI is InChI=1S/C33H35F2N9O4/c34-33(35)19-44(31(46)26-6-8-29(45)40-26)10-9-28(33)48-27-7-1-21(15-22(27)16-36)30-37-20-38-32(41-30)39-23-2-4-24(5-3-23)42-11-13-43(14-12-42)25-17-47-18-25/h1-5,7,15,20,25-26,28H,6,8-14,17-19H2,(H,40,45)(H,37,38,39,41)/t26?,28-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-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-[(4S)-3,3-difluoro-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 659.70 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-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 121246978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).