3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile

C21H16Cl2FN5O2 — CID 166462223

IUPAC3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile
SMILES[H]/N=C(\c1cc(C#N)cc(OC)c1)c1cc(O[C@H](N)c2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C21H16Cl2FN5O2/c1-30-13-5-10(8-25)4-11(6-13)19(27)14-7-12(2-3-16(14)26)31-21(28)17-15(22)9-29-20(24)18(17)23/h2-7,9,21,27H,26,28H2,1H3/b27-19+/t21-/m0/s1
InChIKeyLHIIKIFTEFZXPZ-YQEDBCDYSA-N
MW460.30 g/mol
LogP4.44
Rot. Bonds6

About 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile

3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile (PubChem CID 166462223) has the molecular formula C21H16Cl2FN5O2 and a molecular weight of 460.30 g/mol. Its IUPAC name is 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile
PubChem CID166462223
Molecular FormulaC21H16Cl2FN5O2
Molecular Weight460.30 g/mol
Exact Mass459.07
IUPAC Name3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile
SMILES[H]/N=C(\c1cc(C#N)cc(OC)c1)c1cc(O[C@H](N)c2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C21H16Cl2FN5O2/c1-30-13-5-10(8-25)4-11(6-13)19(27)14-7-12(2-3-16(14)26)31-21(28)17-15(22)9-29-20(24)18(17)23/h2-7,9,21,27H,26,28H2,1H3/b27-19+/t21-/m0/s1
InChIKeyLHIIKIFTEFZXPZ-YQEDBCDYSA-N
XLogP4.44
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile?
The IUPAC name of 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile (CID 166462223) is 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile?
The canonical SMILES for 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile is [H]/N=C(\c1cc(C#N)cc(OC)c1)c1cc(O[C@H](N)c2c(Cl)cnc(F)c2Cl)ccc1N.
What is the InChIKey of 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile?
The InChIKey is LHIIKIFTEFZXPZ-YQEDBCDYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O2/c1-30-13-5-10(8-25)4-11(6-13)19(27)14-7-12(2-3-16(14)26)31-21(28)17-15(22)9-29-20(24)18(17)23/h2-7,9,21,27H,26,28H2,1H3/b27-19+/t21-/m0/s1.
What are the key properties of 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile?
3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile has a molecular weight of 460.30 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]benzenecarboximidoyl]-5-methoxybenzonitrile is sourced from PubChem (CID 166462223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).