2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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

C33H34F2N10O3 — CID 118978993

IUPAC2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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)c5cnc[nH]5)CC4(F)F)c(C#N)c3)n2)cc1
InChIInChI=1S/C33H34F2N10O3/c1-21-15-43(26-16-47-17-26)10-11-45(21)25-5-3-24(4-6-25)41-32-40-20-39-30(42-32)22-2-7-28(23(12-22)13-36)48-29-8-9-44(18-33(29,34)35)31(46)27-14-37-19-38-27/h2-7,12,14,19-21,26,29H,8-11,15-18H2,1H3,(H,37,38)(H,39,40,41,42)/t21-,29-/m0/s1
InChIKeyVHGHPWKEDSVCPO-LGGPFLRQSA-N
MW656.70 g/mol
LogP3.72
Rot. Bonds8

About 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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 118978993) has the molecular formula C33H34F2N10O3 and a molecular weight of 656.70 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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 CID118978993
Molecular FormulaC33H34F2N10O3
Molecular Weight656.70 g/mol
Exact Mass656.28
IUPAC Name2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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)c5cnc[nH]5)CC4(F)F)c(C#N)c3)n2)cc1
InChIInChI=1S/C33H34F2N10O3/c1-21-15-43(26-16-47-17-26)10-11-45(21)25-5-3-24(4-6-25)41-32-40-20-39-30(42-32)22-2-7-28(23(12-22)13-36)48-29-8-9-44(18-33(29,34)35)31(46)27-14-37-19-38-27/h2-7,12,14,19-21,26,29H,8-11,15-18H2,1H3,(H,37,38)(H,39,40,41,42)/t21-,29-/m0/s1
InChIKeyVHGHPWKEDSVCPO-LGGPFLRQSA-N
XLogP3.72
TPSA148.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-[(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-(1H-imidazole-5-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 118978993) is 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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-(1H-imidazole-5-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)c5cnc[nH]5)CC4(F)F)c(C#N)c3)n2)cc1.
What is the InChIKey of 2-[(4S)-3,3-difluoro-1-(1H-imidazole-5-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 VHGHPWKEDSVCPO-LGGPFLRQSA-N. The full InChI is InChI=1S/C33H34F2N10O3/c1-21-15-43(26-16-47-17-26)10-11-45(21)25-5-3-24(4-6-25)41-32-40-20-39-30(42-32)22-2-7-28(23(12-22)13-36)48-29-8-9-44(18-33(29,34)35)31(46)27-14-37-19-38-27/h2-7,12,14,19-21,26,29H,8-11,15-18H2,1H3,(H,37,38)(H,39,40,41,42)/t21-,29-/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-[(2S)-2-methyl-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-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 656.70 g/mol, XLogP of 3.72, 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-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).