N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C26H28ClF3N4O6S — CID 134285223

About N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285223) has the molecular formula C26H28ClF3N4O6S and a molecular weight of 617.05 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285223
• Molecular Formula: C26H28ClF3N4O6S
• Molecular Weight: 617.05 g/mol
• Exact Mass: 616.14
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(C(=O)NC3(C)CS(O)(O)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C26H28ClF3N4O6S/c1-13-18(17-4-3-7-34(17)19(13)21(36)31-14-5-6-16(28)15(27)8-14)20(35)22(37)32-25(9-26(29,30)10-25)23(38)33-24(2)11-41(39,40)12-24/h5-6,8,39-40H,3-4,7,9-12H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)
• InChIKey: NKHWGACMNTWFGR-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 149.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.05
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285223) is N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(=O)NC3(C)CS(O)(O)C3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is NKHWGACMNTWFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O6S/c1-13-18(17-4-3-7-34(17)19(13)21(36)31-14-5-6-16(28)15(27)8-14)20(35)22(37)32-25(9-26(29,30)10-25)23(38)33-24(2)11-41(39,40)12-24/h5-6,8,39-40H,3-4,7,9-12H2,1-2H3,(H,31,36)(H,32,37)(H,33,38).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 617.05 g/mol, XLogP of 3.89, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1-[2-[[1-[(1,1-dihydroxy-3-methylthietan-3-yl)carbamoyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).