[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate

C19H18F3N5O3 — CID 144693176

IUPAC[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate
SMILES[H]/N=C(\N)OCC[C@@H](CF)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F
InChIInChI=1S/C19H18F3N5O3/c1-2-4-29-16-10-25-15(9-26-16)18(28)27-12-6-13(17(22)14(21)7-12)11(8-20)3-5-30-19(23)24/h1,6-7,9-11H,3-5,8H2,(H3,23,24)(H,27,28)/t11-/m0/s1
InChIKeyMFFAKDZVWIKWTI-NSHDSACASA-N
MW421.38 g/mol
LogP2.37
Rot. Bonds9

About [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate

[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate (PubChem CID 144693176) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate.

Molecular Properties

Compound Name[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate
PubChem CID144693176
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate
SMILES[H]/N=C(\N)OCC[C@@H](CF)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F
InChIInChI=1S/C19H18F3N5O3/c1-2-4-29-16-10-25-15(9-26-16)18(28)27-12-6-13(17(22)14(21)7-12)11(8-20)3-5-30-19(23)24/h1,6-7,9-11H,3-5,8H2,(H3,23,24)(H,27,28)/t11-/m0/s1
InChIKeyMFFAKDZVWIKWTI-NSHDSACASA-N
XLogP2.37
TPSA123.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[5-[[5-(difluoromethoxy)-3-methylpyridine-2-carbonyl]amino]-2,3-difluorophenyl]butyl] carbamimidate
CID 139564364
(4S,5S,6S)-2-amino-4-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4,5,6-trimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488573
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118884823
N-[3-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 88931010
[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
CID 139564255
[(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
[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate
CID 118441130
[(2R)-1-[2,3-difluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]propan-2-yl] N'-methylcarbamimidothioate
CID 126488043
N-[cyclopropylidene-(5-prop-2-ynoxypyrazin-2-yl)methyl]-4-fluoro-3-[(2R)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]aniline
CID 144651950
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide;hydrochloride
CID 140600732
N-[5-[(1S,5S,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-fluoro-3-pyridinyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118866203
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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate?
The IUPAC name of [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate (CID 144693176) is [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate.
What is the SMILES notation for [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate?
The canonical SMILES for [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate is [H]/N=C(\N)OCC[C@@H](CF)c1cc(NC(=O)c2cnc(OCC#C)cn2)cc(F)c1F.
What is the InChIKey of [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate?
The InChIKey is MFFAKDZVWIKWTI-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-2-4-29-16-10-25-15(9-26-16)18(28)27-12-6-13(17(22)14(21)7-12)11(8-20)3-5-30-19(23)24/h1,6-7,9-11H,3-5,8H2,(H3,23,24)(H,27,28)/t11-/m0/s1.
What are the key properties of [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate?
[(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate has a molecular weight of 421.38 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2,3-difluoro-5-[(5-prop-2-ynoxypyrazine-2-carbonyl)amino]phenyl]-4-fluorobutyl] carbamimidate is sourced from PubChem (CID 144693176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).