4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide

C17H10BrF2N3O2 — CID 134610622

IUPAC4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(F)nc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
InChIInChI=1S/C17H10BrF2N3O2/c18-11-2-1-3-12(19)15(11)16(24)9-6-13(21-7-9)17(25)23-10-4-5-14(20)22-8-10/h1-8,21H,(H,23,25)
InChIKeyBORKQXVAHJDAOY-UHFFFAOYSA-N
MW406.19 g/mol
LogP3.93
Rot. Bonds4

About 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide

4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide (PubChem CID 134610622) has the molecular formula C17H10BrF2N3O2 and a molecular weight of 406.19 g/mol. Its IUPAC name is 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
PubChem CID134610622
Molecular FormulaC17H10BrF2N3O2
Molecular Weight406.19 g/mol
Exact Mass404.99
IUPAC Name4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(F)nc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
InChIInChI=1S/C17H10BrF2N3O2/c18-11-2-1-3-12(19)15(11)16(24)9-6-13(21-7-9)17(25)23-10-4-5-14(20)22-8-10/h1-8,21H,(H,23,25)
InChIKeyBORKQXVAHJDAOY-UHFFFAOYSA-N
XLogP3.93
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-fluoro-N-(6-fluoro-3-pyridinyl)benzamide
CID 113262877
4-(2,6-difluorobenzoyl)-N-pyridin-3-yl-1H-pyrrole-2-carboxamide
CID 118959104
4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide
CID 145044241
4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
CID 134610371
4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxy-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 118959157
N-(6-fluoro-3-pyridinyl)-2,6-dihydroxybenzamide
CID 103923595
4-(2-chloro-6-fluoro-3-methylbenzoyl)-N-pyridin-3-yl-1H-pyrrole-2-carboxamide
CID 134610564
(2-bromo-6-fluorophenyl)-(4-fluorophenyl)methanone
CID 114558647
2-bromo-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 115678055
5,6-difluoro-N-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 12987868
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 145044251
2-bromo-N-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 103819052

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide (CID 134610622) is 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(F)nc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1.
What is the InChIKey of 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide?
The InChIKey is BORKQXVAHJDAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF2N3O2/c18-11-2-1-3-12(19)15(11)16(24)9-6-13(21-7-9)17(25)23-10-4-5-14(20)22-8-10/h1-8,21H,(H,23,25).
What are the key properties of 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide?
4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide has a molecular weight of 406.19 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-fluorobenzoyl)-N-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).