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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C21H20F5N5O3S — CID 118866551

IUPACN-[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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C21H20F5N5O3S/c1-19(14-5-20(14,8-33-2)35-18(27)31-19)11-3-10(4-12(22)16(11)23)30-17(32)13-6-29-15(7-28-13)34-9-21(24,25)26/h3-4,6-7,14H,5,8-9H2,1-2H3,(H2,27,31)(H,30,32)/t14-,19+,20+/m0/s1
InChIKeyLMVCXQSYVBPNAZ-VHKYSDTDSA-N
MW517.48 g/mol
LogP3.63
Rot. Bonds7

About 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 118866551) has the molecular formula C21H20F5N5O3S and a molecular weight of 517.48 g/mol. Its IUPAC name is 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID118866551
Molecular FormulaC21H20F5N5O3S
Molecular Weight517.48 g/mol
Exact Mass517.12
IUPAC NameN-[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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2
InChIInChI=1S/C21H20F5N5O3S/c1-19(14-5-20(14,8-33-2)35-18(27)31-19)11-3-10(4-12(22)16(11)23)30-17(32)13-6-29-15(7-28-13)34-9-21(24,25)26/h3-4,6-7,14H,5,8-9H2,1-2H3,(H2,27,31)(H,30,32)/t14-,19+,20+/m0/s1
InChIKeyLMVCXQSYVBPNAZ-VHKYSDTDSA-N
XLogP3.63
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 118866551) is 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(F)c1F)N=C(N)S2.
What is the InChIKey of 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is LMVCXQSYVBPNAZ-VHKYSDTDSA-N. The full InChI is InChI=1S/C21H20F5N5O3S/c1-19(14-5-20(14,8-33-2)35-18(27)31-19)11-3-10(4-12(22)16(11)23)30-17(32)13-6-29-15(7-28-13)34-9-21(24,25)26/h3-4,6-7,14H,5,8-9H2,1-2H3,(H2,27,31)(H,30,32)/t14-,19+,20+/m0/s1.
What are the key properties of 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 118866551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).