3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide

C21H22ClFN4O2S — CID 172726939

IUPAC3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(-c3cc(Cl)cnc3C(N)=O)cc(C)c1F)N=C(N)S2
InChIInChI=1S/C21H22ClFN4O2S/c1-10-4-11(13-6-12(22)8-26-17(13)18(24)28)5-14(16(10)23)20(2)15-7-21(15,9-29-3)30-19(25)27-20/h4-6,8,15H,7,9H2,1-3H3,(H2,24,28)(H2,25,27)/t15-,20+,21+/m0/s1
InChIKeyHGSASEWPYVUMTA-IWMITWMQSA-N
MW448.95 g/mol
LogP3.63
Rot. Bonds5

About 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide

3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide (PubChem CID 172726939) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound Name3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide
PubChem CID172726939
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(-c3cc(Cl)cnc3C(N)=O)cc(C)c1F)N=C(N)S2
InChIInChI=1S/C21H22ClFN4O2S/c1-10-4-11(13-6-12(22)8-26-17(13)18(24)28)5-14(16(10)23)20(2)15-7-21(15,9-29-3)30-19(25)27-20/h4-6,8,15H,7,9H2,1-3H3,(H2,24,28)(H2,25,27)/t15-,20+,21+/m0/s1
InChIKeyHGSASEWPYVUMTA-IWMITWMQSA-N
XLogP3.63
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-1-[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethanone
CID 149438048
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866726
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118866937
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyrazine-2-carboxamide
CID 118866884
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrazine-2-carboxamide
CID 118871892
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide
CID 118866783
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2R)-2-methoxypropoxy]pyrazine-2-carboxamide
CID 118865934
N-[3-[(1S,5S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(cyclobutylmethoxy)pyrazine-2-carboxamide
CID 126488666
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(2S)-1-methoxypropan-2-yl]oxypyrazine-2-carboxamide
CID 118866243
N-[3-[(1S,5R,6S)-3-amino-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866032
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]pyrazine-2-carboxamide
CID 118866137
2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-[5-(oxetan-2-ylmethoxy)pyrazin-2-yl]ethanone
CID 160515281

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide (CID 172726939) is 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide is COC[C@]12C[C@H]1[C@@](C)(c1cc(-c3cc(Cl)cnc3C(N)=O)cc(C)c1F)N=C(N)S2.
What is the InChIKey of 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is HGSASEWPYVUMTA-IWMITWMQSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-10-4-11(13-6-12(22)8-26-17(13)18(24)28)5-14(16(10)23)20(2)15-7-21(15,9-29-3)30-19(25)27-20/h4-6,8,15H,7,9H2,1-3H3,(H2,24,28)(H2,25,27)/t15-,20+,21+/m0/s1.
What are the key properties of 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide?
3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 172726939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).