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

C32H36FN9O3 — CID 145052572

IUPAC2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(NC2=NC(c3ccc(O[C@H]4CCN(C(=O)CC#N)C[C@H]4F)c(C#N)c3)N=CN2)cc1
InChIInChI=1S/C32H36FN9O3/c1-21-16-40(26-18-44-19-26)12-13-42(21)25-5-3-24(4-6-25)38-32-37-20-36-31(39-32)22-2-7-28(23(14-22)15-35)45-29-9-11-41(17-27(29)33)30(43)8-10-34/h2-7,14,20-21,26-27,29,31H,8-9,11-13,16-19H2,1H3,(H2,36,37,38,39)/t21-,27+,29-,31?/m0/s1
InChIKeyUQGPYLCDHBLPJG-OGQBODFQSA-N
MW613.70 g/mol
LogP2.80
Rot. Bonds7

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

2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (PubChem CID 145052572) has the molecular formula C32H36FN9O3 and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
PubChem CID145052572
Molecular FormulaC32H36FN9O3
Molecular Weight613.70 g/mol
Exact Mass613.29
IUPAC Name2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(NC2=NC(c3ccc(O[C@H]4CCN(C(=O)CC#N)C[C@H]4F)c(C#N)c3)N=CN2)cc1
InChIInChI=1S/C32H36FN9O3/c1-21-16-40(26-18-44-19-26)12-13-42(21)25-5-3-24(4-6-25)38-32-37-20-36-31(39-32)22-2-7-28(23(14-22)15-35)45-29-9-11-41(17-27(29)33)30(43)8-10-34/h2-7,14,20-21,26-27,29,31H,8-9,11-13,16-19H2,1H3,(H2,36,37,38,39)/t21-,27+,29-,31?/m0/s1
InChIKeyUQGPYLCDHBLPJG-OGQBODFQSA-N
XLogP2.80
TPSA141.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile (CID 145052572) is 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is C[C@H]1CN(C2COC2)CCN1c1ccc(NC2=NC(c3ccc(O[C@H]4CCN(C(=O)CC#N)C[C@H]4F)c(C#N)c3)N=CN2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
The InChIKey is UQGPYLCDHBLPJG-OGQBODFQSA-N. The full InChI is InChI=1S/C32H36FN9O3/c1-21-16-40(26-18-44-19-26)12-13-42(21)25-5-3-24(4-6-25)38-32-37-20-36-31(39-32)22-2-7-28(23(14-22)15-35)45-29-9-11-41(17-27(29)33)30(43)8-10-34/h2-7,14,20-21,26-27,29,31H,8-9,11-13,16-19H2,1H3,(H2,36,37,38,39)/t21-,27+,29-,31?/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile?
2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile has a molecular weight of 613.70 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[2-[4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]benzonitrile is sourced from PubChem (CID 145052572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).