[(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate

C19H20F5N5O — CID 90308188

IUPAC[(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate
SMILES[H]/N=C(\N)O[C@@H](C[C@@H](CF)c1cc(-c2cncc(/C(N)=N/C)c2)ccc1F)C(F)(F)F
InChIInChI=1S/C19H20F5N5O/c1-28-17(25)13-4-12(8-29-9-13)10-2-3-15(21)14(5-10)11(7-20)6-16(19(22,23)24)30-18(26)27/h2-5,8-9,11,16H,6-7H2,1H3,(H2,25,28)(H3,26,27)/t11-,16-/m0/s1
InChIKeyVXVIIBKGQKFXQI-ZBEGNZNMSA-N
MW429.39 g/mol
LogP3.51
Rot. Bonds7

About [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate

[(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate (PubChem CID 90308188) has the molecular formula C19H20F5N5O and a molecular weight of 429.39 g/mol. Its IUPAC name is [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate.

Molecular Properties

Compound Name[(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate
PubChem CID90308188
Molecular FormulaC19H20F5N5O
Molecular Weight429.39 g/mol
Exact Mass429.16
IUPAC Name[(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate
SMILES[H]/N=C(\N)O[C@@H](C[C@@H](CF)c1cc(-c2cncc(/C(N)=N/C)c2)ccc1F)C(F)(F)F
InChIInChI=1S/C19H20F5N5O/c1-28-17(25)13-4-12(8-29-9-13)10-2-3-15(21)14(5-10)11(7-20)6-16(19(22,23)24)30-18(26)27/h2-5,8-9,11,16H,6-7H2,1H3,(H2,25,28)(H3,26,27)/t11-,16-/m0/s1
InChIKeyVXVIIBKGQKFXQI-ZBEGNZNMSA-N
XLogP3.51
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate?
The IUPAC name of [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate (CID 90308188) is [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate.
What is the SMILES notation for [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate?
The canonical SMILES for [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate is [H]/N=C(\N)O[C@@H](C[C@@H](CF)c1cc(-c2cncc(/C(N)=N/C)c2)ccc1F)C(F)(F)F.
What is the InChIKey of [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate?
The InChIKey is VXVIIBKGQKFXQI-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H20F5N5O/c1-28-17(25)13-4-12(8-29-9-13)10-2-3-15(21)14(5-10)11(7-20)6-16(19(22,23)24)30-18(26)27/h2-5,8-9,11,16H,6-7H2,1H3,(H2,25,28)(H3,26,27)/t11-,16-/m0/s1.
What are the key properties of [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate?
[(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate has a molecular weight of 429.39 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1,1,1,5-tetrafluoro-4-[2-fluoro-5-[5-(N'-methylcarbamimidoyl)-3-pyridinyl]phenyl]pentan-2-yl] carbamimidate is sourced from PubChem (CID 90308188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).