N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide

C18H17F2N3O4 — CID 130408563

IUPACN-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide
SMILESCn1cc(C(=O)C(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O4/c1-22-10-11(16(24)18(26)23-4-6-27-7-5-23)8-15(22)17(25)21-12-2-3-13(19)14(20)9-12/h2-3,8-10H,4-7H2,1H3,(H,21,25)
InChIKeyFSXOLYWUJQEDIZ-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.60
Rot. Bonds4

About N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide (PubChem CID 130408563) has the molecular formula C18H17F2N3O4 and a molecular weight of 377.35 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide
PubChem CID130408563
Molecular FormulaC18H17F2N3O4
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC NameN-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide
SMILESCn1cc(C(=O)C(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O4/c1-22-10-11(16(24)18(26)23-4-6-27-7-5-23)8-15(22)17(25)21-12-2-3-13(19)14(20)9-12/h2-3,8-10H,4-7H2,1H3,(H,21,25)
InChIKeyFSXOLYWUJQEDIZ-UHFFFAOYSA-N
XLogP1.60
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide (CID 130408563) is N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide is Cn1cc(C(=O)C(=O)N2CCOCC2)cc1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide?
The InChIKey is FSXOLYWUJQEDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4/c1-22-10-11(16(24)18(26)23-4-6-27-7-5-23)8-15(22)17(25)21-12-2-3-13(19)14(20)9-12/h2-3,8-10H,4-7H2,1H3,(H,21,25).
What are the key properties of N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide has a molecular weight of 377.35 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-methyl-4-(2-morpholin-4-yl-2-oxoacetyl)pyrrole-2-carboxamide is sourced from PubChem (CID 130408563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).