N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide

C21H18F3N5O2S — CID 118885043

IUPACN-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)S[C@@H]4[C@H]3C4(F)F)c2)c(C)n1
InChIInChI=1S/C21H18F3N5O2S/c1-4-7-31-14-9-26-15(10(2)27-14)18(30)28-11-5-6-13(22)12(8-11)20(3)16-17(21(16,23)24)32-19(25)29-20/h1,5-6,8-9,16-17H,7H2,2-3H3,(H2,25,29)(H,28,30)/t16-,17-,20-/m1/s1
InChIKeyZNQHMFHWUNVRDJ-MBOZVWFJSA-N
MW461.47 g/mol
LogP3.10
Rot. Bonds5

About N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide

N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 118885043) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
PubChem CID118885043
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)S[C@@H]4[C@H]3C4(F)F)c2)c(C)n1
InChIInChI=1S/C21H18F3N5O2S/c1-4-7-31-14-9-26-15(10(2)27-14)18(30)28-11-5-6-13(22)12(8-11)20(3)16-17(21(16,23)24)32-19(25)29-20/h1,5-6,8-9,16-17H,7H2,2-3H3,(H2,25,29)(H,28,30)/t16-,17-,20-/m1/s1
InChIKeyZNQHMFHWUNVRDJ-MBOZVWFJSA-N
XLogP3.10
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide with MolForge

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Related Compounds

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-[5-[(1S,5S,6S)-3-amino-5-methyl-1-(trideuteriomethoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
CID 172991496
N-[5-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488153
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118865930
N-[3-[(4S,5S,6S)-2-amino-4,5,6-trimethyl-6-(pyrrolidine-1-carbonyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488137
N-[3-[(1R,5S,6S)-3-amino-8-(1-fluoro-2-methylpropan-2-yl)-5-methyl-9-oxo-2-thia-4,8-diazatricyclo[4.3.0.01,7]non-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 145015796
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118440913
N-[3-[(4R,5R,6R)-2-amino-6-ethyl-5-fluoro-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126693378
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 118307959
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 144786096
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 123402525

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide (CID 118885043) is N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)S[C@@H]4[C@H]3C4(F)F)c2)c(C)n1.
What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide?
The InChIKey is ZNQHMFHWUNVRDJ-MBOZVWFJSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c1-4-7-31-14-9-26-15(10(2)27-14)18(30)28-11-5-6-13(22)12(8-11)20(3)16-17(21(16,23)24)32-19(25)29-20/h1,5-6,8-9,16-17H,7H2,2-3H3,(H2,25,29)(H,28,30)/t16-,17-,20-/m1/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S,6R)-3-amino-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-methyl-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 118885043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).