2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide

C20H20ClF2N7O2S — CID 46893136

IUPAC2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)NCC(F)F)=C3)c1Cl
InChIInChI=1S/C20H20ClF2N7O2S/c1-9-5-25-12(16(21)17(9)32-2)7-30-18-15-11(29-30)3-10(4-14(31)26-6-13(22)23)8-33-19(15)28-20(24)27-18/h3,5,13H,4,6-8H2,1-2H3,(H,26,31)(H2,24,27,28)
InChIKeyIWIHXTCCYDUPBH-UHFFFAOYSA-N
MW495.94 g/mol
LogP3.08
Rot. Bonds7

About 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide

2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide (PubChem CID 46893136) has the molecular formula C20H20ClF2N7O2S and a molecular weight of 495.94 g/mol. Its IUPAC name is 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide.

Molecular Properties

Compound Name2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide
PubChem CID46893136
Molecular FormulaC20H20ClF2N7O2S
Molecular Weight495.94 g/mol
Exact Mass495.11
IUPAC Name2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)NCC(F)F)=C3)c1Cl
InChIInChI=1S/C20H20ClF2N7O2S/c1-9-5-25-12(16(21)17(9)32-2)7-30-18-15-11(29-30)3-10(4-14(31)26-6-13(22)23)8-33-19(15)28-20(24)27-18/h3,5,13H,4,6-8H2,1-2H3,(H,26,31)(H2,24,27,28)
InChIKeyIWIHXTCCYDUPBH-UHFFFAOYSA-N
XLogP3.08
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide?
The IUPAC name of 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide (CID 46893136) is 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide.
What is the SMILES notation for 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide?
The canonical SMILES for 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)NCC(F)F)=C3)c1Cl.
What is the InChIKey of 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide?
The InChIKey is IWIHXTCCYDUPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N7O2S/c1-9-5-25-12(16(21)17(9)32-2)7-30-18-15-11(29-30)3-10(4-14(31)26-6-13(22)23)8-33-19(15)28-20(24)27-18/h3,5,13H,4,6-8H2,1-2H3,(H,26,31)(H2,24,27,28).
What are the key properties of 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide?
2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide has a molecular weight of 495.94 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-[(3-chloro-4-methoxy-5-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-(2,2-difluoroethyl)acetamide is sourced from PubChem (CID 46893136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).