6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol

C17H18F2N6O2S — CID 59311393

IUPAC6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(O)C3(F)F)c1C
InChIInChI=1S/C17H18F2N6O2S/c1-7-4-21-9(8(2)12(7)27-3)5-25-14-11-13(24-25)17(18,19)10(26)6-28-15(11)23-16(20)22-14/h4,10,26H,5-6H2,1-3H3,(H2,20,22,23)
InChIKeyOEPYMUHQUFBDQH-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.04
Rot. Bonds3

About 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol

6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol (PubChem CID 59311393) has the molecular formula C17H18F2N6O2S and a molecular weight of 408.43 g/mol. Its IUPAC name is 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol.

Molecular Properties

Compound Name6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol
PubChem CID59311393
Molecular FormulaC17H18F2N6O2S
Molecular Weight408.43 g/mol
Exact Mass408.12
IUPAC Name6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(O)C3(F)F)c1C
InChIInChI=1S/C17H18F2N6O2S/c1-7-4-21-9(8(2)12(7)27-3)5-25-14-11-13(24-25)17(18,19)10(26)6-28-15(11)23-16(20)22-14/h4,10,26H,5-6H2,1-3H3,(H2,20,22,23)
InChIKeyOEPYMUHQUFBDQH-UHFFFAOYSA-N
XLogP2.04
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol?
The IUPAC name of 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol (CID 59311393) is 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol.
What is the SMILES notation for 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol?
The canonical SMILES for 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(O)C3(F)F)c1C.
What is the InChIKey of 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol?
The InChIKey is OEPYMUHQUFBDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2S/c1-7-4-21-9(8(2)12(7)27-3)5-25-14-11-13(24-25)17(18,19)10(26)6-28-15(11)23-16(20)22-14/h4,10,26H,5-6H2,1-3H3,(H2,20,22,23).
What are the key properties of 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol?
6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol has a molecular weight of 408.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-ol is sourced from PubChem (CID 59311393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).