4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide

C17H14BrFN2O3 — CID 145044241

IUPAC4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(NC1=CCOCC1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
InChIInChI=1S/C17H14BrFN2O3/c18-12-2-1-3-13(19)15(12)16(22)10-8-14(20-9-10)17(23)21-11-4-6-24-7-5-11/h1-4,8-9,20H,5-7H2,(H,21,23)
InChIKeyIVVMRADGKCBNSG-UHFFFAOYSA-N
MW393.21 g/mol
LogP3.18
Rot. Bonds4

About 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide

4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 145044241) has the molecular formula C17H14BrFN2O3 and a molecular weight of 393.21 g/mol. Its IUPAC name is 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID145044241
Molecular FormulaC17H14BrFN2O3
Molecular Weight393.21 g/mol
Exact Mass392.02
IUPAC Name4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(NC1=CCOCC1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
InChIInChI=1S/C17H14BrFN2O3/c18-12-2-1-3-13(19)15(12)16(22)10-8-14(20-9-10)17(23)21-11-4-6-24-7-5-11/h1-4,8-9,20H,5-7H2,(H,21,23)
InChIKeyIVVMRADGKCBNSG-UHFFFAOYSA-N
XLogP3.18
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide (CID 145044241) is 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide is O=C(NC1=CCOCC1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1.
What is the InChIKey of 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is IVVMRADGKCBNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O3/c18-12-2-1-3-13(19)15(12)16(22)10-8-14(20-9-10)17(23)21-11-4-6-24-7-5-11/h1-4,8-9,20H,5-7H2,(H,21,23).
What are the key properties of 4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide?
4-(2-bromo-6-fluorobenzoyl)-N-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 393.21 g/mol, XLogP of 3.18, 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-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 145044241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).