4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide

C17H10Cl2FN3O3 — CID 118959000

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide
SMILESO=C(N=c1ccn(O)cc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C17H10Cl2FN3O3/c18-11-1-2-12(19)15(20)14(11)16(24)9-7-13(21-8-9)17(25)22-10-3-5-23(26)6-4-10/h1-8,21,26H
InChIKeyMKJLCWBHYCIHCD-UHFFFAOYSA-N
MW394.19 g/mol
LogP3.47
Rot. Bonds3

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide (PubChem CID 118959000) has the molecular formula C17H10Cl2FN3O3 and a molecular weight of 394.19 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide
PubChem CID118959000
Molecular FormulaC17H10Cl2FN3O3
Molecular Weight394.19 g/mol
Exact Mass393.01
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide
SMILESO=C(N=c1ccn(O)cc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C17H10Cl2FN3O3/c18-11-1-2-12(19)15(20)14(11)16(24)9-7-13(21-8-9)17(25)22-10-3-5-23(26)6-4-10/h1-8,21,26H
InChIKeyMKJLCWBHYCIHCD-UHFFFAOYSA-N
XLogP3.47
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.19
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide (CID 118959000) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide is O=C(N=c1ccn(O)cc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide?
The InChIKey is MKJLCWBHYCIHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2FN3O3/c18-11-1-2-12(19)15(20)14(11)16(24)9-7-13(21-8-9)17(25)22-10-3-5-23(26)6-4-10/h1-8,21,26H.
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide has a molecular weight of 394.19 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-(1-hydroxy-4-pyridinylidene)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118959000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).