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

C31H31F2N11O3 — CID 118979627

IUPAC2-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-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)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C31H31F2N11O3/c32-31(33)17-44(29(45)28-36-19-38-41-28)8-7-26(31)47-25-6-1-20(13-21(25)14-34)27-35-18-37-30(40-27)39-22-2-4-23(5-3-22)42-9-11-43(12-10-42)24-15-46-16-24/h1-6,13,18-19,24,26H,7-12,15-17H2,(H,36,38,41)(H,35,37,39,40)/t26-/m0/s1
InChIKeyDSNLTFIQUQGKNM-SANMLTNESA-N
MW643.66 g/mol
LogP2.72
Rot. Bonds8

About 2-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-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-1,2,4-triazole-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 118979627) has the molecular formula C31H31F2N11O3 and a molecular weight of 643.66 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-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-1,2,4-triazole-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 CID118979627
Molecular FormulaC31H31F2N11O3
Molecular Weight643.66 g/mol
Exact Mass643.26
IUPAC Name2-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-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)c2ncn[nH]2)CC1(F)F
InChIInChI=1S/C31H31F2N11O3/c32-31(33)17-44(29(45)28-36-19-38-41-28)8-7-26(31)47-25-6-1-20(13-21(25)14-34)27-35-18-37-30(40-27)39-22-2-4-23(5-3-22)42-9-11-43(12-10-42)24-15-46-16-24/h1-6,13,18-19,24,26H,7-12,15-17H2,(H,36,38,41)(H,35,37,39,40)/t26-/m0/s1
InChIKeyDSNLTFIQUQGKNM-SANMLTNESA-N
XLogP2.72
TPSA161.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-1,2,4-triazole-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-1,2,4-triazole-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 118979627) is 2-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-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-1,2,4-triazole-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-1,2,4-triazole-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)c2ncn[nH]2)CC1(F)F.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-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 DSNLTFIQUQGKNM-SANMLTNESA-N. The full InChI is InChI=1S/C31H31F2N11O3/c32-31(33)17-44(29(45)28-36-19-38-41-28)8-7-26(31)47-25-6-1-20(13-21(25)14-34)27-35-18-37-30(40-27)39-22-2-4-23(5-3-22)42-9-11-43(12-10-42)24-15-46-16-24/h1-6,13,18-19,24,26H,7-12,15-17H2,(H,36,38,41)(H,35,37,39,40)/t26-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-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-1,2,4-triazole-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 643.66 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazole-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 118979627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).