N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

C20H16F3N5O2S — CID 118866499

IUPACN-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)S[C@H]4C[C@H]43)c2)cn1
InChIInChI=1S/C20H16F3N5O2S/c1-2-3-30-16-8-25-14(7-26-16)18(29)27-10-4-12(17(23)13(22)5-10)20(9-21)11-6-15(11)31-19(24)28-20/h1,4-5,7-8,11,15H,3,6,9H2,(H2,24,28)(H,27,29)/t11-,15+,20+/m1/s1
InChIKeyYFUDKRKSUBTLCT-SZELWCTASA-N
MW447.44 g/mol
LogP2.63
Rot. Bonds6

About N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide

N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (PubChem CID 118866499) has the molecular formula C20H16F3N5O2S and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
PubChem CID118866499
Molecular FormulaC20H16F3N5O2S
Molecular Weight447.44 g/mol
Exact Mass447.10
IUPAC NameN-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
SMILESC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)S[C@H]4C[C@H]43)c2)cn1
InChIInChI=1S/C20H16F3N5O2S/c1-2-3-30-16-8-25-14(7-26-16)18(29)27-10-4-12(17(23)13(22)5-10)20(9-21)11-6-15(11)31-19(24)28-20/h1,4-5,7-8,11,15H,3,6,9H2,(H2,24,28)(H,27,29)/t11-,15+,20+/m1/s1
InChIKeyYFUDKRKSUBTLCT-SZELWCTASA-N
XLogP2.63
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide with MolForge

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Related Compounds

AM-6494
CID 118866105
Beta-Secretase Inhibitor I
CID 91971958
N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide
CID 90411858
5-Methoxy-pyrazine-2-carboxylic acid [3-((R)-5-amino-3,6,6-trimethyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
CID 66562573
CID 71619629
CID 71619629
(R)-N-(3-(2-Amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(prop-2-ynyloxy)pyrazine-2-carboxamide
CID 71718352
5-But-2-ynyloxy-pyrazine-2-carboxylic acid [3-((3R,4aS)-1-amino-3-methyl-4a-oxo-3,4,6,7,8,9-hexahydro-4a inverted question mark6-thia-2,5,9a-triaza-benzocyclohepten-3-yl)-4-fluoro-phenyl]-amide
CID 91810398
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118865901
N-[3-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866257
CID 118866551
CID 118866551
CID 118866986
CID 118866986
Bace1-IN-4
CID 138454796

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide (CID 118866499) is N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)S[C@H]4C[C@H]43)c2)cn1.
What is the InChIKey of N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
The InChIKey is YFUDKRKSUBTLCT-SZELWCTASA-N. The full InChI is InChI=1S/C20H16F3N5O2S/c1-2-3-30-16-8-25-14(7-26-16)18(29)27-10-4-12(17(23)13(22)5-10)20(9-21)11-6-15(11)31-19(24)28-20/h1,4-5,7-8,11,15H,3,6,9H2,(H2,24,28)(H,27,29)/t11-,15+,20+/m1/s1.
What are the key properties of N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide?
N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide has a molecular weight of 447.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 118866499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).