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

C32H33F2N11O3 — CID 121247029

IUPAC2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)c5cn[nH]n5)CC4(F)F)c(C#N)c3)n2)cc1
InChIInChI=1S/C32H33F2N11O3/c1-20-15-43(25-16-47-17-25)10-11-45(20)24-5-3-23(4-6-24)39-31-37-19-36-29(40-31)21-2-7-27(22(12-21)13-35)48-28-8-9-44(18-32(28,33)34)30(46)26-14-38-42-41-26/h2-7,12,14,19-20,25,28H,8-11,15-18H2,1H3,(H,38,41,42)(H,36,37,39,40)/t20-,28-/m0/s1
InChIKeyXWAAZPHGKVWIBO-MMTVBGGISA-N
MW657.69 g/mol
LogP3.11
Rot. Bonds8

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

2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121247029) has the molecular formula C32H33F2N11O3 and a molecular weight of 657.69 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID121247029
Molecular FormulaC32H33F2N11O3
Molecular Weight657.69 g/mol
Exact Mass657.27
IUPAC Name2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)c5cn[nH]n5)CC4(F)F)c(C#N)c3)n2)cc1
InChIInChI=1S/C32H33F2N11O3/c1-20-15-43(25-16-47-17-25)10-11-45(20)24-5-3-23(4-6-24)39-31-37-19-36-29(40-31)21-2-7-27(22(12-21)13-35)48-28-8-9-44(18-32(28,33)34)30(46)26-14-38-42-41-26/h2-7,12,14,19-20,25,28H,8-11,15-18H2,1H3,(H,38,41,42)(H,36,37,39,40)/t20-,28-/m0/s1
InChIKeyXWAAZPHGKVWIBO-MMTVBGGISA-N
XLogP3.11
TPSA161.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.69
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-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-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247029) is 2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-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-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-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-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)c5cn[nH]n5)CC4(F)F)c(C#N)c3)n2)cc1.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is XWAAZPHGKVWIBO-MMTVBGGISA-N. The full InChI is InChI=1S/C32H33F2N11O3/c1-20-15-43(25-16-47-17-25)10-11-45(20)24-5-3-23(4-6-24)39-31-37-19-36-29(40-31)21-2-7-27(22(12-21)13-35)48-28-8-9-44(18-32(28,33)34)30(46)26-14-38-42-41-26/h2-7,12,14,19-20,25,28H,8-11,15-18H2,1H3,(H,38,41,42)(H,36,37,39,40)/t20-,28-/m0/s1.
What are the key properties of 2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(4S)-3,3-difluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 657.69 g/mol, XLogP of 3.11, 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-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121247029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).