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

C22H22F4N4O3S — CID 118866726

IUPACN-[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
SMILESCOC[C@]12C[C@H]1[C@](C)(c1cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C22H22F4N4O3S/c1-20(17-8-21(17,10-32-2)34-19(27)30-20)14-7-12(3-5-15(14)23)29-18(31)16-6-4-13(9-28-16)33-11-22(24,25)26/h3-7,9,17H,8,10-11H2,1-2H3,(H2,27,30)(H,29,31)/t17-,20-,21+/m0/s1
InChIKeyUWFIGXANGVDXEC-DZFGPLHGSA-N
MW498.50 g/mol
LogP4.10
Rot. Bonds7

About 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

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 (PubChem CID 118866726) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID118866726
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC NameN-[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
SMILESCOC[C@]12C[C@H]1[C@](C)(c1cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C22H22F4N4O3S/c1-20(17-8-21(17,10-32-2)34-19(27)30-20)14-7-12(3-5-15(14)23)29-18(31)16-6-4-13(9-28-16)33-11-22(24,25)26/h3-7,9,17H,8,10-11H2,1-2H3,(H2,27,30)(H,29,31)/t17-,20-,21+/m0/s1
InChIKeyUWFIGXANGVDXEC-DZFGPLHGSA-N
XLogP4.10
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866462
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126488561
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)-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-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxypyrazine-2-carboxamide
CID 118866754
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
N-[5-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 126488177
(1S,5S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118885032
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-N-methoxy-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866337
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866098
(1S,5S,6S)-3-amino-5-[2-fluoro-5-[[5-(2,2,2-trifluoroethoxy)pyrazine-2-carbonyl]amino]phenyl]-5-methyl-N-propan-2-yl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@]12C[C@H]1[C@](C)(c1cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of 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?
The InChIKey is UWFIGXANGVDXEC-DZFGPLHGSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-20(17-8-21(17,10-32-2)34-19(27)30-20)14-7-12(3-5-15(14)23)29-18(31)16-6-4-13(9-28-16)33-11-22(24,25)26/h3-7,9,17H,8,10-11H2,1-2H3,(H2,27,30)(H,29,31)/t17-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 498.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118866726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).