N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

C20H19F2N5O3S — CID 123786132

IUPACN-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILESC#CC1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CC(COC)SC(N)=N1
InChIInChI=1S/C20H19F2N5O3S/c1-3-20(7-13(10-29-2)31-19(23)27-20)14-6-12(4-5-15(14)22)26-18(28)16-8-25-17(9-24-16)30-11-21/h1,4-6,8-9,13H,7,10-11H2,2H3,(H2,23,27)(H,26,28)
InChIKeyZMFUVIZMTPDKDS-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.47
Rot. Bonds7

About N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (PubChem CID 123786132) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
PubChem CID123786132
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC NameN-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILESC#CC1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CC(COC)SC(N)=N1
InChIInChI=1S/C20H19F2N5O3S/c1-3-20(7-13(10-29-2)31-19(23)27-20)14-6-12(4-5-15(14)22)26-18(28)16-8-25-17(9-24-16)30-11-21/h1,4-6,8-9,13H,7,10-11H2,2H3,(H2,23,27)(H,26,28)
InChIKeyZMFUVIZMTPDKDS-UHFFFAOYSA-N
XLogP2.47
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 144942835
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-[(4R,5R,6S)-2-amino-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 126693399
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-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 74222187
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 71516975
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 126488639
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,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-[(1R,5S,6S)-3-amino-1-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866286
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (CID 123786132) is N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is C#CC1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)CC(COC)SC(N)=N1.
What is the InChIKey of N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The InChIKey is ZMFUVIZMTPDKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c1-3-20(7-13(10-29-2)31-19(23)27-20)14-6-12(4-5-15(14)22)26-18(28)16-8-25-17(9-24-16)30-11-21/h1,4-6,8-9,13H,7,10-11H2,2H3,(H2,23,27)(H,26,28).
What are the key properties of N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-4-ethynyl-6-(methoxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 123786132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).