[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate

C19H20F4N4O3 — CID 139564364

IUPAC[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate
SMILES[H]/N=C(\N)OCC[C@@H](C)c1cc(NC(=O)c2ncc(OC(F)F)cc2C)cc(F)c1F
InChIInChI=1S/C19H20F4N4O3/c1-9(3-4-29-19(24)25)13-6-11(7-14(20)15(13)21)27-17(28)16-10(2)5-12(8-26-16)30-18(22)23/h5-9,18H,3-4H2,1-2H3,(H3,24,25)(H,27,28)/t9-/m1/s1
InChIKeyZOIJTWXICSVJES-SECBINFHSA-N
MW428.39 g/mol
LogP3.93
Rot. Bonds8

About [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate

[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate (PubChem CID 139564364) has the molecular formula C19H20F4N4O3 and a molecular weight of 428.39 g/mol. Its IUPAC name is [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate.

Molecular Properties

Compound Name[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate
PubChem CID139564364
Molecular FormulaC19H20F4N4O3
Molecular Weight428.39 g/mol
Exact Mass428.15
IUPAC Name[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate
SMILES[H]/N=C(\N)OCC[C@@H](C)c1cc(NC(=O)c2ncc(OC(F)F)cc2C)cc(F)c1F
InChIInChI=1S/C19H20F4N4O3/c1-9(3-4-29-19(24)25)13-6-11(7-14(20)15(13)21)27-17(28)16-10(2)5-12(8-26-16)30-18(22)23/h5-9,18H,3-4H2,1-2H3,(H3,24,25)(H,27,28)/t9-/m1/s1
InChIKeyZOIJTWXICSVJES-SECBINFHSA-N
XLogP3.93
TPSA110.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate
CID 144693176
N-[3-[(1S)-1-[(1S,2R)-2-aminocyclopropyl]-1-(carbamoylamino)-2,2-difluoroethyl]-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126755292
N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126488010
[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
CID 139564255
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide
CID 118866266
N-[3-(9-amino-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-7-yl)-4-fluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 140638445
3-chloro-5-cyano-N-[3,4-difluoro-5-[(2R,4R)-5,5,5-trifluoro-4-hydroxypentan-2-yl]phenyl]pyridine-2-carboxamide
CID 144693210
1-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]ethanone
CID 178156503
N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 123419687
[(2R)-1,1-difluoro-3-[2-fluoro-5-[[3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carbonyl]amino]phenyl]-2-methylpropan-2-yl] N'-methylcarbamimidothioate
CID 126488585
5-(difluoromethoxy)-2,3-dimethylpyridine
CID 130882921
2-[5-[(5-bromo-3-chloropyridine-2-carbonyl)amino]-2,3-difluorophenyl]ethyl N'-methylcarbamimidate
CID 139564193

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate?
The IUPAC name of [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate (CID 139564364) is [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate.
What is the SMILES notation for [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate?
The canonical SMILES for [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate is [H]/N=C(\N)OCC[C@@H](C)c1cc(NC(=O)c2ncc(OC(F)F)cc2C)cc(F)c1F.
What is the InChIKey of [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate?
The InChIKey is ZOIJTWXICSVJES-SECBINFHSA-N. The full InChI is InChI=1S/C19H20F4N4O3/c1-9(3-4-29-19(24)25)13-6-11(7-14(20)15(13)21)27-17(28)16-10(2)5-12(8-26-16)30-18(22)23/h5-9,18H,3-4H2,1-2H3,(H3,24,25)(H,27,28)/t9-/m1/s1.
What are the key properties of [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate?
[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate has a molecular weight of 428.39 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate is sourced from PubChem (CID 139564364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).