2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate

C94H107Cl5F4N12O23 — CID 164961656

About 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate

2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 164961656) has the molecular formula C94H107Cl5F4N12O23 and a molecular weight of 2026.21 g/mol. Its IUPAC name is 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

• Compound Name: 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
• PubChem CID: 164961656
• Molecular Formula: C94H107Cl5F4N12O23
• Molecular Weight: 2026.21 g/mol
• Exact Mass: 2022.60
• IUPAC Name: 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate
• SMILES: CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Cl)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCOCC1.COC(=O)c1c(Cl)c(C(=O)C(=O)NC2(C)CCOCC2)n2c1CCC2.COC(=O)c1cc(C(=O)C(=O)NC2(C)CCOCC2)n2c1CCC2.Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C22H22ClF2N3O4.C17H21ClN2O5.C17H22N2O5.C16H18Cl2N2O4.C16H19ClN2O5.C6H5F2N/c1-22(6-9-32-10-7-22)27-21(31)19(29)18-17(23)16(15-3-2-8-28(15)18)20(30)26-12-4-5-13(24)14(25)11-12;1-17(5-8-25-9-6-17)19-15(22)14(21)13-12(18)11(16(23)24-2)10-4-3-7-20(10)13;1-17(5-8-24-9-6-17)18-15(21)14(20)13-10-11(16(22)23-2)12-4-3-7-19(12)13;1-16(4-7-24-8-5-16)19-15(23)13(21)12-11(17)10(14(18)22)9-3-2-6-20(9)12;1-16(4-7-24-8-5-16)18-14(21)13(20)12-11(17)10(15(22)23)9-3-2-6-19(9)12;7-5-2-1-4(9)3-6(5)8/h4-5,11H,2-3,6-10H2,1H3,(H,26,30)(H,27,31);3-9H2,1-2H3,(H,19,22);10H,3-9H2,1-2H3,(H,18,21);2-8H2,1H3,(H,19,23);2-8H2,1H3,(H,18,21)(H,22,23);1-3H,9H2
• InChIKey: BXPLPRJFNWKEKT-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 463.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2026.21
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?

The IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 164961656) is 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

What is the SMILES notation for 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?

The canonical SMILES for 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate is CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Cl)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCOCC1.COC(=O)c1c(Cl)c(C(=O)C(=O)NC2(C)CCOCC2)n2c1CCC2.COC(=O)c1cc(C(=O)C(=O)NC2(C)CCOCC2)n2c1CCC2.Nc1ccc(F)c(F)c1.

What is the InChIKey of 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?

The InChIKey is BXPLPRJFNWKEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O4.C17H21ClN2O5.C17H22N2O5.C16H18Cl2N2O4.C16H19ClN2O5.C6H5F2N/c1-22(6-9-32-10-7-22)27-21(31)19(29)18-17(23)16(15-3-2-8-28(15)18)20(30)26-12-4-5-13(24)14(25)11-12;1-17(5-8-25-9-6-17)19-15(22)14(21)13-12(18)11(16(23)24-2)10-4-3-7-20(10)13;1-17(5-8-24-9-6-17)18-15(21)14(20)13-10-11(16(22)23-2)12-4-3-7-19(12)13;1-16(4-7-24-8-5-16)19-15(23)13(21)12-11(17)10(14(18)22)9-3-2-6-20(9)12;1-16(4-7-24-8-5-16)18-14(21)13(20)12-11(17)10(15(22)23)9-3-2-6-19(9)12;7-5-2-1-4(9)3-6(5)8/h4-5,11H,2-3,6-10H2,1H3,(H,26,30)(H,27,31);3-9H2,1-2H3,(H,19,22);10H,3-9H2,1-2H3,(H,18,21);2-8H2,1H3,(H,19,23);2-8H2,1H3,(H,18,21)(H,22,23);1-3H,9H2.

What are the key properties of 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate?

2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate has a molecular weight of 2026.21 g/mol, XLogP of 11.85, 21 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3,4-difluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carbonyl chloride;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline;methyl 2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate;methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 164961656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).