2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C22H20ClFN4O3S — CID 158332344

About 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 158332344) has the molecular formula C22H20ClFN4O3S and a molecular weight of 474.95 g/mol. Its IUPAC name is 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 158332344
• Molecular Formula: C22H20ClFN4O3S
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.09
• IUPAC Name: 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: Cc1ncc(CNC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(C)c3)c3n2CCC3)s1
• InChI: InChI=1S/C22H20ClFN4O3S/c1-11-8-13(5-6-15(11)24)27-21(30)17-16-4-3-7-28(16)19(18(17)23)20(29)22(31)26-10-14-9-25-12(2)32-14/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: WLOPLEJTPFMJFD-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 158332344) is 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1ncc(CNC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(C)c3)c3n2CCC3)s1.

What is the InChIKey of 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is WLOPLEJTPFMJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S/c1-11-8-13(5-6-15(11)24)27-21(30)17-16-4-3-7-28(16)19(18(17)23)20(29)22(31)26-10-14-9-25-12(2)32-14/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,26,31)(H,27,30).

What are the key properties of 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-fluoro-3-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 158332344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).