carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid

C19H16F2N6O6S — CID 68593928

IUPACcarboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(=O)O)nc42)SCC(=O)C3(F)F)c1C
InChIInChI=1S/C19H16F2N6O6S/c1-7-4-22-9(8(2)12(7)33-3)5-26-14-11-13(25-26)19(20,21)10(28)6-34-15(11)24-16(23-14)27(17(29)30)18(31)32/h4H,5-6H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyXIYMHCZZWBIBMD-UHFFFAOYSA-N
MW494.44 g/mol
LogP2.82
Rot. Bonds4

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

carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid (PubChem CID 68593928) has the molecular formula C19H16F2N6O6S and a molecular weight of 494.44 g/mol. Its IUPAC name is carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid
PubChem CID68593928
Molecular FormulaC19H16F2N6O6S
Molecular Weight494.44 g/mol
Exact Mass494.08
IUPAC Namecarboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(=O)O)nc42)SCC(=O)C3(F)F)c1C
InChIInChI=1S/C19H16F2N6O6S/c1-7-4-22-9(8(2)12(7)33-3)5-26-14-11-13(25-26)19(20,21)10(28)6-34-15(11)24-16(23-14)27(17(29)30)18(31)32/h4H,5-6H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyXIYMHCZZWBIBMD-UHFFFAOYSA-N
XLogP2.82
TPSA160.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid?
The IUPAC name of carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid (CID 68593928) is carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid.
What is the SMILES notation for carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid?
The canonical SMILES for carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid is COc1c(C)cnc(Cn2nc3c4c(nc(N(C(=O)O)C(=O)O)nc42)SCC(=O)C3(F)F)c1C.
What is the InChIKey of carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid?
The InChIKey is XIYMHCZZWBIBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O6S/c1-7-4-22-9(8(2)12(7)33-3)5-26-14-11-13(25-26)19(20,21)10(28)6-34-15(11)24-16(23-14)27(17(29)30)18(31)32/h4H,5-6H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid?
carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid has a molecular weight of 494.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[12,12-difluoro-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-11-oxo-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]carbamic acid is sourced from PubChem (CID 68593928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).