4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide

C17H13F4N3O3 — CID 130408690

IUPAC4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C(=O)C(=O)N2CC(F)(F)C2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13F4N3O3/c1-23-6-9(14(25)16(27)24-7-17(20,21)8-24)4-13(23)15(26)22-10-2-3-11(18)12(19)5-10/h2-6H,7-8H2,1H3,(H,22,26)
InChIKeyUTBYAVKUWQOMTL-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.22
Rot. Bonds4

About 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide

4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 130408690) has the molecular formula C17H13F4N3O3 and a molecular weight of 383.30 g/mol. Its IUPAC name is 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
PubChem CID130408690
Molecular FormulaC17H13F4N3O3
Molecular Weight383.30 g/mol
Exact Mass383.09
IUPAC Name4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C(=O)C(=O)N2CC(F)(F)C2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13F4N3O3/c1-23-6-9(14(25)16(27)24-7-17(20,21)8-24)4-13(23)15(26)22-10-2-3-11(18)12(19)5-10/h2-6H,7-8H2,1H3,(H,22,26)
InChIKeyUTBYAVKUWQOMTL-UHFFFAOYSA-N
XLogP2.22
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2-fluorophenyl)butanamide
CID 4382156
4-acetyl-N-[3-(trifluoromethyl)benzyl]-1H-pyrrole-2-carboxamide
CID 1489220
4-acetyl-N-benzyl-1H-pyrrole-2-carboxamide
CID 1489239
1-Methyl-alpha-oxo-N-(2-(trifluoromethyl)phenyl)-1H-pyrrole-2-acetamide
CID 3762343
4-acetyl-N-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 866991
N,N-dimethyl-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
CID 1473194
N-[3-(dimethylamino)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
CID 3553672
N-(3-methoxypropyl)-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
CID 3652603
N-[(E)-(dimethylamino)methylidene]-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide
CID 3654973
N-benzyl-4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxamide
CID 3751552
4-propionyl-N-(3-pyridinylmethyl)-1H-pyrrole-2-carboxamide
CID 4681816
1-Methyl-1H-pyrrole-2-carboxylic acid 4-fluoro-benzylamide
CID 11085643

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide (CID 130408690) is 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide is Cn1cc(C(=O)C(=O)N2CC(F)(F)C2)cc1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is UTBYAVKUWQOMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3/c1-23-6-9(14(25)16(27)24-7-17(20,21)8-24)4-13(23)15(26)22-10-2-3-11(18)12(19)5-10/h2-6H,7-8H2,1H3,(H,22,26).
What are the key properties of 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide?
4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 383.30 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-difluoroazetidin-1-yl)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130408690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).