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

C32H37FN8O6 — CID 118978885

IUPAC2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H37FN8O6/c1-45-29-13-22(3-4-25(29)40-10-8-39(9-11-40)23-17-46-18-23)37-32-36-19-35-30(38-32)20-2-5-27(21(12-20)14-34)47-28-6-7-41(15-24(28)33)31(44)26(43)16-42/h2-5,12-13,19,23-24,26,28,42-43H,6-11,15-18H2,1H3,(H,35,36,37,38)/t24-,26+,28+/m1/s1
InChIKeyLTWUQUYWPHRFIK-XDIPAPSNSA-N
MW648.70 g/mol
LogP1.35
Rot. Bonds10

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

2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978885) has the molecular formula C32H37FN8O6 and a molecular weight of 648.70 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118978885
Molecular FormulaC32H37FN8O6
Molecular Weight648.70 g/mol
Exact Mass648.28
IUPAC Name2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C32H37FN8O6/c1-45-29-13-22(3-4-25(29)40-10-8-39(9-11-40)23-17-46-18-23)37-32-36-19-35-30(38-32)20-2-5-27(21(12-20)14-34)47-28-6-7-41(15-24(28)33)31(44)26(43)16-42/h2-5,12-13,19,23-24,26,28,42-43H,6-11,15-18H2,1H3,(H,35,36,37,38)/t24-,26+,28+/m1/s1
InChIKeyLTWUQUYWPHRFIK-XDIPAPSNSA-N
XLogP1.35
TPSA169.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-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-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978885) is 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@@H](O)CO)C[C@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is LTWUQUYWPHRFIK-XDIPAPSNSA-N. The full InChI is InChI=1S/C32H37FN8O6/c1-45-29-13-22(3-4-25(29)40-10-8-39(9-11-40)23-17-46-18-23)37-32-36-19-35-30(38-32)20-2-5-27(21(12-20)14-34)47-28-6-7-41(15-24(28)33)31(44)26(43)16-42/h2-5,12-13,19,23-24,26,28,42-43H,6-11,15-18H2,1H3,(H,35,36,37,38)/t24-,26+,28+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 648.70 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).