N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide

C17H10F8N4O2S — CID 118866889

IUPACN-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide
SMILESC[C@]1(c2cc(NC(=O)C(F)(F)F)cc(F)c2F)N=C(NC(=O)C(F)(F)F)S[C@@]2(C#N)C[C@H]21
InChIInChI=1S/C17H10F8N4O2S/c1-14(7-2-6(3-8(18)10(7)19)27-11(30)16(20,21)22)9-4-15(9,5-26)32-13(29-14)28-12(31)17(23,24)25/h2-3,9H,4H2,1H3,(H,27,30)(H,28,29,31)/t9-,14+,15+/m0/s1
InChIKeyNOZBJJWIQLEADA-TZTCFGBESA-N
MW486.34 g/mol
LogP3.74
Rot. Bonds2

About N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide

N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 118866889) has the molecular formula C17H10F8N4O2S and a molecular weight of 486.34 g/mol. Its IUPAC name is N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide
PubChem CID118866889
Molecular FormulaC17H10F8N4O2S
Molecular Weight486.34 g/mol
Exact Mass486.04
IUPAC NameN-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide
SMILESC[C@]1(c2cc(NC(=O)C(F)(F)F)cc(F)c2F)N=C(NC(=O)C(F)(F)F)S[C@@]2(C#N)C[C@H]21
InChIInChI=1S/C17H10F8N4O2S/c1-14(7-2-6(3-8(18)10(7)19)27-11(30)16(20,21)22)9-4-15(9,5-26)32-13(29-14)28-12(31)17(23,24)25/h2-3,9H,4H2,1H3,(H,27,30)(H,28,29,31)/t9-,14+,15+/m0/s1
InChIKeyNOZBJJWIQLEADA-TZTCFGBESA-N
XLogP3.74
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide (CID 118866889) is N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide is C[C@]1(c2cc(NC(=O)C(F)(F)F)cc(F)c2F)N=C(NC(=O)C(F)(F)F)S[C@@]2(C#N)C[C@H]21.
What is the InChIKey of N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is NOZBJJWIQLEADA-TZTCFGBESA-N. The full InChI is InChI=1S/C17H10F8N4O2S/c1-14(7-2-6(3-8(18)10(7)19)27-11(30)16(20,21)22)9-4-15(9,5-26)32-13(29-14)28-12(31)17(23,24)25/h2-3,9H,4H2,1H3,(H,27,30)(H,28,29,31)/t9-,14+,15+/m0/s1.
What are the key properties of N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide?
N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 486.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118866889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).