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

C24H22FN5OS — CID 58256625

IUPAC1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
SMILESCNc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(C)=O)sc2-3)cn1
InChIInChI=1S/C24H22FN5OS/c1-14(31)12-21-28-18-8-5-6-16-22(15-10-11-20(26-2)27-13-15)29-30(23(16)24(18)32-21)19-9-4-3-7-17(19)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3,(H,26,27)
InChIKeyHALQJPXEDRBXCM-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.86
Rot. Bonds5

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

1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one (PubChem CID 58256625) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
PubChem CID58256625
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one
SMILESCNc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(C)=O)sc2-3)cn1
InChIInChI=1S/C24H22FN5OS/c1-14(31)12-21-28-18-8-5-6-16-22(15-10-11-20(26-2)27-13-15)29-30(23(16)24(18)32-21)19-9-4-3-7-17(19)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3,(H,26,27)
InChIKeyHALQJPXEDRBXCM-UHFFFAOYSA-N
XLogP4.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The IUPAC name of 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one (CID 58256625) is 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one.
What is the SMILES notation for 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The canonical SMILES for 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one is CNc1ccc(-c2nn(-c3ccccc3F)c3c2CCCc2nc(CC(C)=O)sc2-3)cn1.
What is the InChIKey of 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
The InChIKey is HALQJPXEDRBXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-14(31)12-21-28-18-8-5-6-16-22(15-10-11-20(26-2)27-13-15)29-30(23(16)24(18)32-21)19-9-4-3-7-17(19)25/h3-4,7,9-11,13H,5-6,8,12H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one?
1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one has a molecular weight of 447.54 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluorophenyl)-5-[6-(methylamino)-3-pyridinyl]-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]propan-2-one is sourced from PubChem (CID 58256625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).