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-fluoroethyl)acetamide

C20H21ClFN7O2S — CID 46893020

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-fluoroethyl)acetamide
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)NCCF)=C3)c1Cl
InChIInChI=1S/C20H21ClFN7O2S/c1-10-7-25-13(16(21)17(10)31-2)8-29-18-15-12(28-29)5-11(6-14(30)24-4-3-22)9-32-19(15)27-20(23)26-18/h5,7H,3-4,6,8-9H2,1-2H3,(H,24,30)(H2,23,26,27)
InChIKeyFEVMBLFTZWBASA-UHFFFAOYSA-N
MW477.95 g/mol
LogP2.79
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-fluoroethyl)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-fluoroethyl)acetamide (PubChem CID 46893020) has the molecular formula C20H21ClFN7O2S and a molecular weight of 477.95 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-fluoroethyl)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-fluoroethyl)acetamide
PubChem CID46893020
Molecular FormulaC20H21ClFN7O2S
Molecular Weight477.95 g/mol
Exact Mass477.11
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-fluoroethyl)acetamide
SMILESCOc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)NCCF)=C3)c1Cl
InChIInChI=1S/C20H21ClFN7O2S/c1-10-7-25-13(16(21)17(10)31-2)8-29-18-15-12(28-29)5-11(6-14(30)24-4-3-22)9-32-19(15)27-20(23)26-18/h5,7H,3-4,6,8-9H2,1-2H3,(H,24,30)(H2,23,26,27)
InChIKeyFEVMBLFTZWBASA-UHFFFAOYSA-N
XLogP2.79
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 52.79
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-fluoroethyl)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-fluoroethyl)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-fluoroethyl)acetamide (CID 46893020) 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-fluoroethyl)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-fluoroethyl)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-fluoroethyl)acetamide is COc1c(C)cnc(Cn2nc3c4c(nc(N)nc42)SCC(CC(=O)NCCF)=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-fluoroethyl)acetamide?
The InChIKey is FEVMBLFTZWBASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN7O2S/c1-10-7-25-13(16(21)17(10)31-2)8-29-18-15-12(28-29)5-11(6-14(30)24-4-3-22)9-32-19(15)27-20(23)26-18/h5,7H,3-4,6,8-9H2,1-2H3,(H,24,30)(H2,23,26,27).
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-fluoroethyl)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-fluoroethyl)acetamide has a molecular weight of 477.95 g/mol, XLogP of 2.79, 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-fluoroethyl)acetamide is sourced from PubChem (CID 46893020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).