(6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione

C25H18ClF2N3O2 — CID 118341544

IUPAC(6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione
SMILESCN1C(=O)N(c2c(F)cc(C#Cc3cccnc3)cc2F)C(=O)C[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF2N3O2/c1-25(18-7-9-19(26)10-8-18)14-22(32)31(24(33)30(25)2)23-20(27)12-17(13-21(23)28)6-5-16-4-3-11-29-15-16/h3-4,7-13,15H,14H2,1-2H3/t25-/m0/s1
InChIKeyGLDLXGLIKKSXGV-VWLOTQADSA-N
MW465.89 g/mol
LogP5.12
Rot. Bonds2

About (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione

(6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione (PubChem CID 118341544) has the molecular formula C25H18ClF2N3O2 and a molecular weight of 465.89 g/mol. Its IUPAC name is (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione
PubChem CID118341544
Molecular FormulaC25H18ClF2N3O2
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name(6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione
SMILESCN1C(=O)N(c2c(F)cc(C#Cc3cccnc3)cc2F)C(=O)C[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF2N3O2/c1-25(18-7-9-19(26)10-8-18)14-22(32)31(24(33)30(25)2)23-20(27)12-17(13-21(23)28)6-5-16-4-3-11-29-15-16/h3-4,7-13,15H,14H2,1-2H3/t25-/m0/s1
InChIKeyGLDLXGLIKKSXGV-VWLOTQADSA-N
XLogP5.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione 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 (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione?
The IUPAC name of (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione (CID 118341544) is (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione?
The canonical SMILES for (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione is CN1C(=O)N(c2c(F)cc(C#Cc3cccnc3)cc2F)C(=O)C[C@@]1(C)c1ccc(Cl)cc1.
What is the InChIKey of (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione?
The InChIKey is GLDLXGLIKKSXGV-VWLOTQADSA-N. The full InChI is InChI=1S/C25H18ClF2N3O2/c1-25(18-7-9-19(26)10-8-18)14-22(32)31(24(33)30(25)2)23-20(27)12-17(13-21(23)28)6-5-16-4-3-11-29-15-16/h3-4,7-13,15H,14H2,1-2H3/t25-/m0/s1.
What are the key properties of (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione?
(6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione has a molecular weight of 465.89 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-chlorophenyl)-3-[2,6-difluoro-4-(2-pyridin-3-ylethynyl)phenyl]-1,6-dimethyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 118341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).