1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide

C17H16FN3OS — CID 52660313

IUPAC1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1csc(NC(=O)c2cc(C)n(-c3ccccc3F)c2C)n1
InChIInChI=1S/C17H16FN3OS/c1-10-9-23-17(19-10)20-16(22)13-8-11(2)21(12(13)3)15-7-5-4-6-14(15)18/h4-9H,1-3H3,(H,19,20,22)
InChIKeyZWIHOMVVLUKUBB-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.25
Rot. Bonds3

About 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide

1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 52660313) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID52660313
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCc1csc(NC(=O)c2cc(C)n(-c3ccccc3F)c2C)n1
InChIInChI=1S/C17H16FN3OS/c1-10-9-23-17(19-10)20-16(22)13-8-11(2)21(12(13)3)15-7-5-4-6-14(15)18/h4-9H,1-3H3,(H,19,20,22)
InChIKeyZWIHOMVVLUKUBB-UHFFFAOYSA-N
XLogP4.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 52660313) is 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide is Cc1csc(NC(=O)c2cc(C)n(-c3ccccc3F)c2C)n1.
What is the InChIKey of 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is ZWIHOMVVLUKUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-10-9-23-17(19-10)20-16(22)13-8-11(2)21(12(13)3)15-7-5-4-6-14(15)18/h4-9H,1-3H3,(H,19,20,22).
What are the key properties of 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide?
1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2,5-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 52660313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).