N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide

C21H21F2N5O3 — CID 130408574

IUPACN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2nccn2C)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N5O3/c1-11-17(19(29)21(31)25-10-16-24-7-8-27(16)3)12(2)28(4)18(11)20(30)26-13-5-6-14(22)15(23)9-13/h5-9H,10H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyFZEIJDFKYSOAHL-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.41
Rot. Bonds6

About N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide (PubChem CID 130408574) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide
PubChem CID130408574
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2nccn2C)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N5O3/c1-11-17(19(29)21(31)25-10-16-24-7-8-27(16)3)12(2)28(4)18(11)20(30)26-13-5-6-14(22)15(23)9-13/h5-9H,10H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyFZEIJDFKYSOAHL-UHFFFAOYSA-N
XLogP2.41
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide (CID 130408574) is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCc2nccn2C)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide?
The InChIKey is FZEIJDFKYSOAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-11-17(19(29)21(31)25-10-16-24-7-8-27(16)3)12(2)28(4)18(11)20(30)26-13-5-6-14(22)15(23)9-13/h5-9H,10H2,1-4H3,(H,25,31)(H,26,30).
What are the key properties of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 130408574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).