2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide

C10H7Cl2F3N4OS — CID 79793219

IUPAC2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(N)(C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F
InChIInChI=1S/C10H7Cl2F3N4OS/c1-9(16,10(13,14)15)8(20)17-5-3(11)2-4(12)6-7(5)19-21-18-6/h2H,16H2,1H3,(H,17,20)
InChIKeyODWMXIUWHCXBIR-UHFFFAOYSA-N
MW359.16 g/mol
LogP3.94
Rot. Bonds2

About 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide

2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 79793219) has the molecular formula C10H7Cl2F3N4OS and a molecular weight of 359.16 g/mol. Its IUPAC name is 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide
PubChem CID79793219
Molecular FormulaC10H7Cl2F3N4OS
Molecular Weight359.16 g/mol
Exact Mass357.97
IUPAC Name2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(N)(C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F
InChIInChI=1S/C10H7Cl2F3N4OS/c1-9(16,10(13,14)15)8(20)17-5-3(11)2-4(12)6-7(5)19-21-18-6/h2H,16H2,1H3,(H,17,20)
InChIKeyODWMXIUWHCXBIR-UHFFFAOYSA-N
XLogP3.94
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide (CID 79793219) is 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide is CC(N)(C(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)(F)F.
What is the InChIKey of 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is ODWMXIUWHCXBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F3N4OS/c1-9(16,10(13,14)15)8(20)17-5-3(11)2-4(12)6-7(5)19-21-18-6/h2H,16H2,1H3,(H,17,20).
What are the key properties of 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide?
2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 359.16 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 79793219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).