[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate

C19H17F4N5O2 — CID 126693471

IUPAC[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate
SMILESC/N=C(\N)OC([C@H](C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F)C(F)(F)F
InChIInChI=1S/C19H17F4N5O2/c1-10(16(19(21,22)23)30-18(25)26-2)13-7-12(4-5-14(13)20)28-17(29)15-6-3-11(8-24)9-27-15/h3-7,9-10,16H,1-2H3,(H2,25,26)(H,28,29)/t10-,16?/m1/s1
InChIKeyOLICALKIGLKVPB-HQNRFAHOSA-N
MW423.37 g/mol
LogP3.34
Rot. Bonds5

About [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate

[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate (PubChem CID 126693471) has the molecular formula C19H17F4N5O2 and a molecular weight of 423.37 g/mol. Its IUPAC name is [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate.

Molecular Properties

Compound Name[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate
PubChem CID126693471
Molecular FormulaC19H17F4N5O2
Molecular Weight423.37 g/mol
Exact Mass423.13
IUPAC Name[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate
SMILESC/N=C(\N)OC([C@H](C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F)C(F)(F)F
InChIInChI=1S/C19H17F4N5O2/c1-10(16(19(21,22)23)30-18(25)26-2)13-7-12(4-5-14(13)20)28-17(29)15-6-3-11(8-24)9-27-15/h3-7,9-10,16H,1-2H3,(H2,25,26)(H,28,29)/t10-,16?/m1/s1
InChIKeyOLICALKIGLKVPB-HQNRFAHOSA-N
XLogP3.34
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

5-cyano-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 63716731
N-(3-bromo-4-fluorophenyl)-5-cyanopyridine-2-carboxamide
CID 113245238
[(2S,3R)-1,1-difluoro-3-[2-fluoro-5-[[5-(fluoromethoxy)pyrazine-2-carbonyl]amino]phenyl]butan-2-yl] N'-methylcarbamimidate
CID 126693373
N-(4-chlorophenyl)-5-cyanopyridine-2-carboxamide
CID 63716705
N-[3-[(5S)-1-(1-amino-2-methyl-1-methyliminopropan-2-yl)-1-oxo-4,5-dihydro-3H-1,2-thiazol-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139453577
N-(4-carbamoylphenyl)-5-cyanopyridine-2-carboxamide
CID 63718017
N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-1,3-oxazinan-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 78225417
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
5-cyano-N-(3-methylsulfanylphenyl)pyridine-2-carboxamide
CID 63719298
5-cyano-N-(3,5-dimethoxyphenyl)pyridine-2-carboxamide
CID 63716894
N-(3-aminophenyl)-5-cyanopyridine-2-carboxamide
CID 63725037
N-[3-[3-amino-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1,4-oxazepin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 159711309

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate?
The IUPAC name of [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate (CID 126693471) is [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate.
What is the SMILES notation for [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate?
The canonical SMILES for [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate is C/N=C(\N)OC([C@H](C)c1cc(NC(=O)c2ccc(C#N)cn2)ccc1F)C(F)(F)F.
What is the InChIKey of [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate?
The InChIKey is OLICALKIGLKVPB-HQNRFAHOSA-N. The full InChI is InChI=1S/C19H17F4N5O2/c1-10(16(19(21,22)23)30-18(25)26-2)13-7-12(4-5-14(13)20)28-17(29)15-6-3-11(8-24)9-27-15/h3-7,9-10,16H,1-2H3,(H2,25,26)(H,28,29)/t10-,16?/m1/s1.
What are the key properties of [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate?
[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate has a molecular weight of 423.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate is sourced from PubChem (CID 126693471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).