2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide

C25H24FN5OS — CID 58256730

IUPAC2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide
SMILESCCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(=O)NC)sc2-3)cn1
InChIInChI=1S/C25H24FN5OS/c1-3-16-12-11-15(14-28-16)23-17-7-6-9-19-25(33-22(29-19)13-21(32)27-2)24(17)31(30-23)20-10-5-4-8-18(20)26/h4-5,8,10-12,14H,3,6-7,9,13H2,1-2H3,(H,27,32)
InChIKeyYQADXJQREMLGNA-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.54
Rot. Bonds5

About 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide

2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide (PubChem CID 58256730) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide
PubChem CID58256730
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide
SMILESCCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(=O)NC)sc2-3)cn1
InChIInChI=1S/C25H24FN5OS/c1-3-16-12-11-15(14-28-16)23-17-7-6-9-19-25(33-22(29-19)13-21(32)27-2)24(17)31(30-23)20-10-5-4-8-18(20)26/h4-5,8,10-12,14H,3,6-7,9,13H2,1-2H3,(H,27,32)
InChIKeyYQADXJQREMLGNA-UHFFFAOYSA-N
XLogP4.54
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide with MolForge

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Related Compounds

5-amino-N-[5-(4-amino-5-fluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123616291
1-[(1-methylpyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 24791640
5-amino-N-(5-((4R,5R)-4-amino-5-fluorocycloheptyl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 74983213
5-amino-N-[5-[(4R,5S)-4-amino-5-fluorocycloheptyl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983223
1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24792955
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrazole-4-carboxamide
CID 56836261
5-amino-2-(2,6-difluorophenyl)-N-(1-methyl-5-piperidin-4-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 58464798
5-amino-N-(5-cycloheptyl-1-methylpyrazol-4-yl)-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 74983225
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24790771
1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide
CID 24817631
N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine
CID 16191955
1-[(1-isopropylpyrazol-4-yl)methyl]-N-(3-thiazol-4-ylphenyl)isonipecotamide
CID 24792010

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide (CID 58256730) is 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide is CCc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(=O)NC)sc2-3)cn1.
What is the InChIKey of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide?
The InChIKey is YQADXJQREMLGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-3-16-12-11-15(14-28-16)23-17-7-6-9-19-25(33-22(29-19)13-21(32)27-2)24(17)31(30-23)20-10-5-4-8-18(20)26/h4-5,8,10-12,14H,3,6-7,9,13H2,1-2H3,(H,27,32).
What are the key properties of 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide?
2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide has a molecular weight of 461.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-ethyl-3-pyridinyl)-3-(2-fluorophenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]-N-methylacetamide is sourced from PubChem (CID 58256730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).