5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide

C25H26ClF2N3O2 — CID 42785692

IUPAC5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1F
InChIInChI=1S/C25H26ClF2N3O2/c1-17-21(25(32)29-9-2-10-30-11-13-33-14-12-30)16-24(18-3-5-19(26)6-4-18)31(17)23-8-7-20(27)15-22(23)28/h3-8,15-16H,2,9-14H2,1H3,(H,29,32)
InChIKeyWNTWOBCOZFFZGO-UHFFFAOYSA-N
MW473.95 g/mol
LogP4.84
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide (PubChem CID 42785692) has the molecular formula C25H26ClF2N3O2 and a molecular weight of 473.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
PubChem CID42785692
Molecular FormulaC25H26ClF2N3O2
Molecular Weight473.95 g/mol
Exact Mass473.17
IUPAC Name5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1F
InChIInChI=1S/C25H26ClF2N3O2/c1-17-21(25(32)29-9-2-10-30-11-13-33-14-12-30)16-24(18-3-5-19(26)6-4-18)31(17)23-8-7-20(27)15-22(23)28/h3-8,15-16H,2,9-14H2,1H3,(H,29,32)
InChIKeyWNTWOBCOZFFZGO-UHFFFAOYSA-N
XLogP4.84
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide (CID 42785692) is 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1F.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide?
The InChIKey is WNTWOBCOZFFZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N3O2/c1-17-21(25(32)29-9-2-10-30-11-13-33-14-12-30)16-24(18-3-5-19(26)6-4-18)31(17)23-8-7-20(27)15-22(23)28/h3-8,15-16H,2,9-14H2,1H3,(H,29,32).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide has a molecular weight of 473.95 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide is sourced from PubChem (CID 42785692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).