[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate

C18H19F3IN5O3 — CID 118441130

IUPAC[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate
SMILES[H]/N=C(\N)O[C@H]([C@H](C)F)[C@H](F)C(I)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F
InChIInChI=1S/C18H19F3IN5O3/c1-8(19)16(30-18(23)24)14(21)15(22)10-5-9(3-4-11(10)20)27-17(28)12-6-26-13(29-2)7-25-12/h3-8,14-16H,1-2H3,(H3,23,24)(H,27,28)/t8-,14+,15?,16+/m0/s1
InChIKeyPLOXWJJHQWXIBQ-DJCGDISBSA-N
MW537.28 g/mol
LogP3.33
Rot. Bonds8

About [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate

[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate (PubChem CID 118441130) has the molecular formula C18H19F3IN5O3 and a molecular weight of 537.28 g/mol. Its IUPAC name is [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate.

Molecular Properties

Compound Name[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate
PubChem CID118441130
Molecular FormulaC18H19F3IN5O3
Molecular Weight537.28 g/mol
Exact Mass537.05
IUPAC Name[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate
SMILES[H]/N=C(\N)O[C@H]([C@H](C)F)[C@H](F)C(I)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F
InChIInChI=1S/C18H19F3IN5O3/c1-8(19)16(30-18(23)24)14(21)15(22)10-5-9(3-4-11(10)20)27-17(28)12-6-26-13(29-2)7-25-12/h3-8,14-16H,1-2H3,(H3,23,24)(H,27,28)/t8-,14+,15?,16+/m0/s1
InChIKeyPLOXWJJHQWXIBQ-DJCGDISBSA-N
XLogP3.33
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.28
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
CID 126693373
[(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate
CID 139564319
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[(2S,5S)-6-amino-5-cyano-2-(difluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126733924
N-[3-[(1S,3R)-5-amino-3,6,6-trimethyl-1-methylimino-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 135189905
N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
CID 139564255
[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate
CID 144693176
[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
CID 126488043
methyl N'-[1-[2-fluoro-5-[2-(5-methoxypyrazin-2-yl)-2-oxoethyl]phenyl]ethyl]carbamimidate
CID 58056040
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate?
The IUPAC name of [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate (CID 118441130) is [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate.
What is the SMILES notation for [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate?
The canonical SMILES for [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate is [H]/N=C(\N)O[C@H]([C@H](C)F)[C@H](F)C(I)c1cc(NC(=O)c2cnc(OC)cn2)ccc1F.
What is the InChIKey of [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate?
The InChIKey is PLOXWJJHQWXIBQ-DJCGDISBSA-N. The full InChI is InChI=1S/C18H19F3IN5O3/c1-8(19)16(30-18(23)24)14(21)15(22)10-5-9(3-4-11(10)20)27-17(28)12-6-26-13(29-2)7-25-12/h3-8,14-16H,1-2H3,(H3,23,24)(H,27,28)/t8-,14+,15?,16+/m0/s1.
What are the key properties of [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate?
[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate has a molecular weight of 537.28 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate is sourced from PubChem (CID 118441130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).