1-[3-(2,6-difluorophenyl)-5-(6-methyl-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

C24H20F2N4OS — CID 58256733

IUPAC1-[3-(2,6-difluorophenyl)-5-(6-methyl-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
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1c(F)cccc1F)CCC2
InChIInChI=1S/C24H20F2N4OS/c1-13-9-10-15(12-27-13)21-16-5-3-8-19-24(32-20(28-19)11-14(2)31)22(16)30(29-21)23-17(25)6-4-7-18(23)26/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3
InChIKeyRBGFCMKXKVZQOY-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.26
Rot. Bonds4

About 1-[3-(2,6-difluorophenyl)-5-(6-methyl-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-(2,6-difluorophenyl)-5-(6-methyl-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 58256733) has the molecular formula C24H20F2N4OS and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[3-(2,6-difluorophenyl)-5-(6-methyl-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-(2,6-difluorophenyl)-5-(6-methyl-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 CID58256733
Molecular FormulaC24H20F2N4OS
Molecular Weight450.51 g/mol
Exact Mass450.13
IUPAC Name1-[3-(2,6-difluorophenyl)-5-(6-methyl-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
SMILESCC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1c(F)cccc1F)CCC2
InChIInChI=1S/C24H20F2N4OS/c1-13-9-10-15(12-27-13)21-16-5-3-8-19-24(32-20(28-19)11-14(2)31)22(16)30(29-21)23-17(25)6-4-7-18(23)26/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3
InChIKeyRBGFCMKXKVZQOY-UHFFFAOYSA-N
XLogP5.26
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2,6-difluorophenyl)-5-(6-methyl-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-(2,6-difluorophenyl)-5-(6-methyl-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-(2,6-difluorophenyl)-5-(6-methyl-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 58256733) is 1-[3-(2,6-difluorophenyl)-5-(6-methyl-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-(2,6-difluorophenyl)-5-(6-methyl-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-(2,6-difluorophenyl)-5-(6-methyl-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 CC(=O)Cc1nc2c(s1)-c1c(c(-c3ccc(C)nc3)nn1-c1c(F)cccc1F)CCC2.
What is the InChIKey of 1-[3-(2,6-difluorophenyl)-5-(6-methyl-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 RBGFCMKXKVZQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4OS/c1-13-9-10-15(12-27-13)21-16-5-3-8-19-24(32-20(28-19)11-14(2)31)22(16)30(29-21)23-17(25)6-4-7-18(23)26/h4,6-7,9-10,12H,3,5,8,11H2,1-2H3.
What are the key properties of 1-[3-(2,6-difluorophenyl)-5-(6-methyl-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-(2,6-difluorophenyl)-5-(6-methyl-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 450.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-difluorophenyl)-5-(6-methyl-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 58256733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).