N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide

C22H20F2N4O3 — CID 130408571

IUPACN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2ccccn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N4O3/c1-12-18(20(29)22(31)26-11-15-6-4-5-9-25-15)13(2)28(3)19(12)21(30)27-14-7-8-16(23)17(24)10-14/h4-10H,11H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyNSLNATGFUYVCAE-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.07
Rot. Bonds6

About N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide (PubChem CID 130408571) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide
PubChem CID130408571
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC NameN-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NCc2ccccn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N4O3/c1-12-18(20(29)22(31)26-11-15-6-4-5-9-25-15)13(2)28(3)19(12)21(30)27-14-7-8-16(23)17(24)10-14/h4-10H,11H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyNSLNATGFUYVCAE-UHFFFAOYSA-N
XLogP3.07
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)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)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide (CID 130408571) is N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NCc2ccccn2)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-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide?
The InChIKey is NSLNATGFUYVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c1-12-18(20(29)22(31)26-11-15-6-4-5-9-25-15)13(2)28(3)19(12)21(30)27-14-7-8-16(23)17(24)10-14/h4-10H,11H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 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-oxo-2-(pyridin-2-ylmethylamino)acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 130408571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).