N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide

C17H12F2N4O3S — CID 130408491

IUPACN-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide
SMILESCn1cc(C(=O)C(=O)Nc2nccs2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N4O3S/c1-23-8-9(14(24)16(26)22-17-20-4-5-27-17)6-13(23)15(25)21-10-2-3-11(18)12(19)7-10/h2-8H,1H3,(H,21,25)(H,20,22,26)
InChIKeyJYIXZFBSQNCJMF-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.83
Rot. Bonds5

About N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide (PubChem CID 130408491) has the molecular formula C17H12F2N4O3S and a molecular weight of 390.37 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide
PubChem CID130408491
Molecular FormulaC17H12F2N4O3S
Molecular Weight390.37 g/mol
Exact Mass390.06
IUPAC NameN-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide
SMILESCn1cc(C(=O)C(=O)Nc2nccs2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N4O3S/c1-23-8-9(14(24)16(26)22-17-20-4-5-27-17)6-13(23)15(25)21-10-2-3-11(18)12(19)7-10/h2-8H,1H3,(H,21,25)(H,20,22,26)
InChIKeyJYIXZFBSQNCJMF-UHFFFAOYSA-N
XLogP2.83
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide (CID 130408491) is N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide is Cn1cc(C(=O)C(=O)Nc2nccs2)cc1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide?
The InChIKey is JYIXZFBSQNCJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3S/c1-23-8-9(14(24)16(26)22-17-20-4-5-27-17)6-13(23)15(25)21-10-2-3-11(18)12(19)7-10/h2-8H,1H3,(H,21,25)(H,20,22,26).
What are the key properties of N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide has a molecular weight of 390.37 g/mol, XLogP of 2.83, 5 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-methyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 130408491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).