4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide

C18H14BrF2N3O3 — CID 90977693

IUPAC4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide
SMILESCc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(C(=O)NCC(F)F)c1
InChIInChI=1S/C18H14BrF2N3O3/c1-9-15(16(24-27-9)10-2-4-12(19)5-3-10)17(25)11-6-13(22-7-11)18(26)23-8-14(20)21/h2-7,14,22H,8H2,1H3,(H,23,26)
InChIKeyFFDBWPSFKDYKQG-UHFFFAOYSA-N
MW438.23 g/mol
LogP3.97
Rot. Bonds6

About 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide

4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide (PubChem CID 90977693) has the molecular formula C18H14BrF2N3O3 and a molecular weight of 438.23 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide
PubChem CID90977693
Molecular FormulaC18H14BrF2N3O3
Molecular Weight438.23 g/mol
Exact Mass437.02
IUPAC Name4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide
SMILESCc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(C(=O)NCC(F)F)c1
InChIInChI=1S/C18H14BrF2N3O3/c1-9-15(16(24-27-9)10-2-4-12(19)5-3-10)17(25)11-6-13(22-7-11)18(26)23-8-14(20)21/h2-7,14,22H,8H2,1H3,(H,23,26)
InChIKeyFFDBWPSFKDYKQG-UHFFFAOYSA-N
XLogP3.97
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 143434093
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] acetate
CID 174548032
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate
CID 69251912
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 57457719
4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide
CID 57480075
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate
CID 69252686
N'-(4-bromo-1H-pyrrole-2-carbonyl)-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 31597486
4-[1-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethenyl]-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 89227015
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[5-[1-(pyridin-2-ylmethylamino)ethenyl]-1H-pyrrol-3-yl]methanone
CID 143434094
2-[4-[3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]acetic acid
CID 174562736
2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H-pyrrol-2-yl]acetic acid
CID 174548092
3-(4-bromophenyl)-N-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805617

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide (CID 90977693) is 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide is Cc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(C(=O)NCC(F)F)c1.
What is the InChIKey of 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is FFDBWPSFKDYKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N3O3/c1-9-15(16(24-27-9)10-2-4-12(19)5-3-10)17(25)11-6-13(22-7-11)18(26)23-8-14(20)21/h2-7,14,22H,8H2,1H3,(H,23,26).
What are the key properties of 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide?
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 438.23 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90977693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).