[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium

C21H17Cl2FN5O2+ — CID 166462222

IUPAC[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium
SMILESCOc1cc(C#N)cc(C(=[NH2+])c2cc(O[C@H](N)c3c(Cl)cnc(F)c3Cl)ccc2N)c1
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/p+1/t21-/m0/s1
InChIKeyLHIIKIFTEFZXPZ-NRFANRHFSA-O
MW461.30 g/mol
LogP2.62
Rot. Bonds6

About [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium

[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium (PubChem CID 166462222) has the molecular formula C21H17Cl2FN5O2+ and a molecular weight of 461.30 g/mol. Its IUPAC name is [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium
PubChem CID166462222
Molecular FormulaC21H17Cl2FN5O2+
Molecular Weight461.30 g/mol
Exact Mass460.07
IUPAC Name[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium
SMILESCOc1cc(C#N)cc(C(=[NH2+])c2cc(O[C@H](N)c3c(Cl)cnc(F)c3Cl)ccc2N)c1
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/p+1/t21-/m0/s1
InChIKeyLHIIKIFTEFZXPZ-NRFANRHFSA-O
XLogP2.62
TPSA132.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium?
The IUPAC name of [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium (CID 166462222) is [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium.
What is the SMILES notation for [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium?
The canonical SMILES for [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium is COc1cc(C#N)cc(C(=[NH2+])c2cc(O[C@H](N)c3c(Cl)cnc(F)c3Cl)ccc2N)c1.
What is the InChIKey of [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium?
The InChIKey is LHIIKIFTEFZXPZ-NRFANRHFSA-O. 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/p+1/t21-/m0/s1.
What are the key properties of [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium?
[[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium has a molecular weight of 461.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-[(S)-amino-(3,5-dichloro-2-fluoro-4-pyridinyl)methoxy]phenyl]-(3-cyano-5-methoxyphenyl)methylidene]azanium is sourced from PubChem (CID 166462222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).