N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

C22H18F2N4O3 — CID 19158556

IUPACN-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2F)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2
InChIInChI=1S/C22H18F2N4O3/c1-12-19-17(27-28-21(29)13-4-3-9-25-11-13)5-2-6-18(19)31-20(12)22(30)26-16-8-7-14(23)10-15(16)24/h3-4,7-11H,2,5-6H2,1H3,(H,26,30)(H,28,29)/b27-17+
InChIKeyDQJMXRRRNBTKBC-WPWMEQJKSA-N
MW424.41 g/mol
LogP3.98
Rot. Bonds4

About N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19158556) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
PubChem CID19158556
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC NameN-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2F)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2
InChIInChI=1S/C22H18F2N4O3/c1-12-19-17(27-28-21(29)13-4-3-9-25-11-13)5-2-6-18(19)31-20(12)22(30)26-16-8-7-14(23)10-15(16)24/h3-4,7-11H,2,5-6H2,1H3,(H,26,30)(H,28,29)/b27-17+
InChIKeyDQJMXRRRNBTKBC-WPWMEQJKSA-N
XLogP3.98
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(E)-[2-[(4-fluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158511
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158724
(4E)-N-(2,4-difluorophenyl)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156372
N-[(E)-[2-[(5-chloro-2-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158462
N-[(E)-[3-methyl-2-(phenylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158498
N-[(E)-[3-methyl-2-[(4-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158507
N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158451
(4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161913
N-[(E)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158566
N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158526
(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158567
N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158414

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19158556) is N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2F)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2.
What is the InChIKey of N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is DQJMXRRRNBTKBC-WPWMEQJKSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-12-19-17(27-28-21(29)13-4-3-9-25-11-13)5-2-6-18(19)31-20(12)22(30)26-16-8-7-14(23)10-15(16)24/h3-4,7-11H,2,5-6H2,1H3,(H,26,30)(H,28,29)/b27-17+.
What are the key properties of N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19158556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).