2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H32F2N10O3 — CID 118979632

IUPAC2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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)c2cnc[nH]2)CC1(F)F
InChIInChI=1S/C32H32F2N10O3/c33-32(34)18-44(30(45)26-15-36-19-37-26)8-7-28(32)47-27-6-1-21(13-22(27)14-35)29-38-20-39-31(41-29)40-23-2-4-24(5-3-23)42-9-11-43(12-10-42)25-16-46-17-25/h1-6,13,15,19-20,25,28H,7-12,16-18H2,(H,36,37)(H,38,39,40,41)/t28-/m0/s1
InChIKeyACYLZAKUBDNEOJ-NDEPHWFRSA-N
MW642.67 g/mol
LogP3.33
Rot. Bonds8

About 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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 118979632) has the molecular formula C32H32F2N10O3 and a molecular weight of 642.67 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118979632
Molecular FormulaC32H32F2N10O3
Molecular Weight642.67 g/mol
Exact Mass642.26
IUPAC Name2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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)c2cnc[nH]2)CC1(F)F
InChIInChI=1S/C32H32F2N10O3/c33-32(34)18-44(30(45)26-15-36-19-37-26)8-7-28(32)47-27-6-1-21(13-22(27)14-35)29-38-20-39-31(41-29)40-23-2-4-24(5-3-23)42-9-11-43(12-10-42)25-16-46-17-25/h1-6,13,15,19-20,25,28H,7-12,16-18H2,(H,36,37)(H,38,39,40,41)/t28-/m0/s1
InChIKeyACYLZAKUBDNEOJ-NDEPHWFRSA-N
XLogP3.33
TPSA148.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.67
LogP ≤ 53.33
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-(1H-imidazole-5-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-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979632) is 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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-(1H-imidazole-5-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)c2cnc[nH]2)CC1(F)F.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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 ACYLZAKUBDNEOJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H32F2N10O3/c33-32(34)18-44(30(45)26-15-36-19-37-26)8-7-28(32)47-27-6-1-21(13-22(27)14-35)29-38-20-39-31(41-29)40-23-2-4-24(5-3-23)42-9-11-43(12-10-42)25-16-46-17-25/h1-6,13,15,19-20,25,28H,7-12,16-18H2,(H,36,37)(H,38,39,40,41)/t28-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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 642.67 g/mol, XLogP of 3.33, 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-(1H-imidazole-5-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 118979632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).