[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate

C18H19F4N5O3 — CID 126693373

IUPAC[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
SMILESC/N=C(\N)O[C@H](C(F)F)[C@H](C)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
InChIInChI=1S/C18H19F4N5O3/c1-9(15(16(21)22)30-18(23)24-2)11-5-10(3-4-12(11)20)27-17(28)13-6-26-14(7-25-13)29-8-19/h3-7,9,15-16H,8H2,1-2H3,(H2,23,24)(H,27,28)/t9-,15+/m1/s1
InChIKeyBGBXBRHZSPSTEK-PSLIRLAXSA-N
MW429.37 g/mol
LogP2.87
Rot. Bonds8

About [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate

[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate (PubChem CID 126693373) has the molecular formula C18H19F4N5O3 and a molecular weight of 429.37 g/mol. Its IUPAC name is [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate.

Molecular Properties

Compound Name[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
PubChem CID126693373
Molecular FormulaC18H19F4N5O3
Molecular Weight429.37 g/mol
Exact Mass429.14
IUPAC Name[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
SMILESC/N=C(\N)O[C@H](C(F)F)[C@H](C)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F
InChIInChI=1S/C18H19F4N5O3/c1-9(15(16(21)22)30-18(23)24-2)11-5-10(3-4-12(11)20)27-17(28)13-6-26-14(7-25-13)29-8-19/h3-7,9,15-16H,8H2,1-2H3,(H2,23,24)(H,27,28)/t9-,15+/m1/s1
InChIKeyBGBXBRHZSPSTEK-PSLIRLAXSA-N
XLogP2.87
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate
CID 126693471
[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate
CID 118441130
5-(4,4-dimethylpent-2-ynoxy)-N-(3-ethyl-4-fluorophenyl)pyrazine-2-carboxamide;3-fluoro-N'-methyl-2-sulfanylpropanimidamide;2-methylpropane
CID 144786084
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-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 88931010
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
[(2R,3S)-4,4,4-trifluoro-1-[2-fluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-3-hydroxy-2-methylbutan-2-yl] N'-methylcarbamimidothioate
CID 130434903
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-[(8S)-6-amino-8-(fluoromethyl)-2,5-dioxa-7-azaspiro[3.5]non-6-en-8-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 118399674
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,4aS,5S,7aS)-2-amino-5-ethyl-4-(fluoromethyl)-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 170720192
[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
CID 126488043

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate?
The IUPAC name of [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate (CID 126693373) is [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate.
What is the SMILES notation for [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate?
The canonical SMILES for [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate is C/N=C(\N)O[C@H](C(F)F)[C@H](C)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F.
What is the InChIKey of [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate?
The InChIKey is BGBXBRHZSPSTEK-PSLIRLAXSA-N. The full InChI is InChI=1S/C18H19F4N5O3/c1-9(15(16(21)22)30-18(23)24-2)11-5-10(3-4-12(11)20)27-17(28)13-6-26-14(7-25-13)29-8-19/h3-7,9,15-16H,8H2,1-2H3,(H2,23,24)(H,27,28)/t9-,15+/m1/s1.
What are the key properties of [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate?
[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate has a molecular weight of 429.37 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate is sourced from PubChem (CID 126693373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).