2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide

C19H20FN7O2S — CID 58201219

IUPAC2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide
SMILESCNC(=O)CC1=Cc2nn(Cc3ncc(F)c(OC)c3C)c3nc(N)nc(c23)SC1
InChIInChI=1S/C19H20FN7O2S/c1-9-13(23-6-11(20)16(9)29-3)7-27-17-15-12(26-27)4-10(5-14(28)22-2)8-30-18(15)25-19(21)24-17/h4,6H,5,7-8H2,1-3H3,(H,22,28)(H2,21,24,25)
InChIKeyMOAXMRRTKGVKFW-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.93
Rot. Bonds5

About 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide

2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide (PubChem CID 58201219) has the molecular formula C19H20FN7O2S and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide
PubChem CID58201219
Molecular FormulaC19H20FN7O2S
Molecular Weight429.48 g/mol
Exact Mass429.14
IUPAC Name2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide
SMILESCNC(=O)CC1=Cc2nn(Cc3ncc(F)c(OC)c3C)c3nc(N)nc(c23)SC1
InChIInChI=1S/C19H20FN7O2S/c1-9-13(23-6-11(20)16(9)29-3)7-27-17-15-12(26-27)4-10(5-14(28)22-2)8-30-18(15)25-19(21)24-17/h4,6H,5,7-8H2,1-3H3,(H,22,28)(H2,21,24,25)
InChIKeyMOAXMRRTKGVKFW-UHFFFAOYSA-N
XLogP1.93
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide?
The IUPAC name of 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide (CID 58201219) is 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide.
What is the SMILES notation for 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide?
The canonical SMILES for 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide is CNC(=O)CC1=Cc2nn(Cc3ncc(F)c(OC)c3C)c3nc(N)nc(c23)SC1.
What is the InChIKey of 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide?
The InChIKey is MOAXMRRTKGVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O2S/c1-9-13(23-6-11(20)16(9)29-3)7-27-17-15-12(26-27)4-10(5-14(28)22-2)8-30-18(15)25-19(21)24-17/h4,6H,5,7-8H2,1-3H3,(H,22,28)(H2,21,24,25).
What are the key properties of 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide?
2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide has a molecular weight of 429.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-11-yl]-N-methylacetamide is sourced from PubChem (CID 58201219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).