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

C21H24F2N4O3 — CID 130408700

IUPACN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)N2CCN(C)CC2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4O3/c1-12-17(19(28)21(30)27-9-7-25(3)8-10-27)13(2)26(4)18(12)20(29)24-14-5-6-15(22)16(23)11-14/h5-6,11H,7-10H2,1-4H3,(H,24,29)
InChIKeyRXUJGDHBZFCUGK-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.13
Rot. Bonds4

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

N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide (PubChem CID 130408700) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide
PubChem CID130408700
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)N2CCN(C)CC2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N4O3/c1-12-17(19(28)21(30)27-9-7-25(3)8-10-27)13(2)26(4)18(12)20(29)24-14-5-6-15(22)16(23)11-14/h5-6,11H,7-10H2,1-4H3,(H,24,29)
InChIKeyRXUJGDHBZFCUGK-UHFFFAOYSA-N
XLogP2.13
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.13
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)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide (CID 130408700) is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide is Cc1c(C(=O)C(=O)N2CCN(C)CC2)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-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
The InChIKey is RXUJGDHBZFCUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-12-17(19(28)21(30)27-9-7-25(3)8-10-27)13(2)26(4)18(12)20(29)24-14-5-6-15(22)16(23)11-14/h5-6,11H,7-10H2,1-4H3,(H,24,29).
What are the key properties of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 2.13, 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)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 130408700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).