3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide

C18H15F3N4O4 — CID 127029532

IUPAC3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(OC)c1/C=N/NC(=O)c1oc2nc(C(F)(F)F)ccc2c1N
InChIInChI=1S/C18H15F3N4O4/c1-27-11-4-3-5-12(28-2)10(11)8-23-25-16(26)15-14(22)9-6-7-13(18(19,20)21)24-17(9)29-15/h3-8H,22H2,1-2H3,(H,25,26)/b23-8+
InChIKeyHKEVGAUHVMVOSS-LIMNOBDPSA-N
MW408.34 g/mol
LogP3.21
Rot. Bonds5

About 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide

3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide (PubChem CID 127029532) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide
PubChem CID127029532
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(OC)c1/C=N/NC(=O)c1oc2nc(C(F)(F)F)ccc2c1N
InChIInChI=1S/C18H15F3N4O4/c1-27-11-4-3-5-12(28-2)10(11)8-23-25-16(26)15-14(22)9-6-7-13(18(19,20)21)24-17(9)29-15/h3-8H,22H2,1-2H3,(H,25,26)/b23-8+
InChIKeyHKEVGAUHVMVOSS-LIMNOBDPSA-N
XLogP3.21
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide (CID 127029532) is 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide is COc1cccc(OC)c1/C=N/NC(=O)c1oc2nc(C(F)(F)F)ccc2c1N.
What is the InChIKey of 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide?
The InChIKey is HKEVGAUHVMVOSS-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-27-11-4-3-5-12(28-2)10(11)8-23-25-16(26)15-14(22)9-6-7-13(18(19,20)21)24-17(9)29-15/h3-8H,22H2,1-2H3,(H,25,26)/b23-8+.
What are the key properties of 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)furo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 127029532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).