2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H33F2N9O3 — CID 118980108

IUPAC2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)CC#N)CC4(F)F)c(C#N)c3)n2)cc1
InChIInChI=1S/C32H33F2N9O3/c1-21-16-41(26-17-45-18-26)12-13-43(21)25-5-3-24(4-6-25)39-31-38-20-37-30(40-31)22-2-7-27(23(14-22)15-36)46-28-9-11-42(19-32(28,33)34)29(44)8-10-35/h2-7,14,20-21,26,28H,8-9,11-13,16-19H2,1H3,(H,37,38,39,40)/t21-,28-/m0/s1
InChIKeyPMQODLVRCODLJS-KMRXNPHXSA-N
MW629.67 g/mol
LogP3.59
Rot. Bonds8

About 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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 118980108) has the molecular formula C32H33F2N9O3 and a molecular weight of 629.67 g/mol. Its IUPAC name is 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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 CID118980108
Molecular FormulaC32H33F2N9O3
Molecular Weight629.67 g/mol
Exact Mass629.27
IUPAC Name2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)CC#N)CC4(F)F)c(C#N)c3)n2)cc1
InChIInChI=1S/C32H33F2N9O3/c1-21-16-41(26-17-45-18-26)12-13-43(21)25-5-3-24(4-6-25)39-31-38-20-37-30(40-31)22-2-7-27(23(14-22)15-36)46-28-9-11-42(19-32(28,33)34)29(44)8-10-35/h2-7,14,20-21,26,28H,8-9,11-13,16-19H2,1H3,(H,37,38,39,40)/t21-,28-/m0/s1
InChIKeyPMQODLVRCODLJS-KMRXNPHXSA-N
XLogP3.59
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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 118980108) is 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)CC#N)CC4(F)F)c(C#N)c3)n2)cc1.
What is the InChIKey of 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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 PMQODLVRCODLJS-KMRXNPHXSA-N. The full InChI is InChI=1S/C32H33F2N9O3/c1-21-16-41(26-17-45-18-26)12-13-43(21)25-5-3-24(4-6-25)39-31-38-20-37-30(40-31)22-2-7-27(23(14-22)15-36)46-28-9-11-42(19-32(28,33)34)29(44)8-10-35/h2-7,14,20-21,26,28H,8-9,11-13,16-19H2,1H3,(H,37,38,39,40)/t21-,28-/m0/s1.
What are the key properties of 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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 629.67 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(2-cyanoacetyl)-3,3-difluoropiperidin-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 118980108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).