1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate

C98H90F14N18O15S — CID 158354134

About 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate

1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate (PubChem CID 158354134) has the molecular formula C98H90F14N18O15S and a molecular weight of 2057.95 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate
• PubChem CID: 158354134
• Molecular Formula: C98H90F14N18O15S
• Molecular Weight: 2057.95 g/mol
• Exact Mass: 2056.63
• IUPAC Name: 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate
• SMILES: COC(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCC2.COC(=O)c1c(C)c(C(=O)On2nnc3cccnc32)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)O)CCC2.[C-]#[N+]C(C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCC2)=S1CCCC1
• InChI: InChI=1S/C24H21F5N6O3.C23H22F3N3O2S.C18H17F3N2O3.C17H15F3N2O3.C16H15N5O4/c1-11-17(21(37)31-12-4-5-14(25)13(7-12)20(26)27)15-3-2-6-35(15)18(11)19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16;1-13-18(22(31)28-14-7-8-16(24)15(12-14)21(25)26)17-6-5-9-29(17)19(13)20(30)23(27-2)32-10-3-4-11-32;1-9-14(13-4-3-7-23(13)15(9)18(25)26-2)17(24)22-10-5-6-12(19)11(8-10)16(20)21;1-8-13(12-3-2-6-22(12)14(8)17(24)25)16(23)21-9-4-5-11(18)10(7-9)15(19)20;1-9-12(11-6-4-8-20(11)13(9)16(23)24-2)15(22)25-21-14-10(18-19-21)5-3-7-17-14/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34);7-8,12,21H,3-6,9-11H2,1H3,(H,28,31);5-6,8,16H,3-4,7H2,1-2H3,(H,22,24);4-5,7,15H,2-3,6H2,1H3,(H,21,23)(H,24,25);3,5,7H,4,6,8H2,1-2H3
• InChIKey: GSRCOARLVSINGR-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 410.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.95
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate?

The IUPAC name of 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate (CID 158354134) is 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate.

What is the SMILES notation for 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate?

The canonical SMILES for 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate is COC(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCC2.COC(=O)c1c(C)c(C(=O)On2nnc3cccnc32)c2n1CCC2.Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2.Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)O)CCC2.[C-]#[N+]C(C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n1CCC2)=S1CCCC1.

What is the InChIKey of 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate?

The InChIKey is GSRCOARLVSINGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O3.C23H22F3N3O2S.C18H17F3N2O3.C17H15F3N2O3.C16H15N5O4/c1-11-17(21(37)31-12-4-5-14(25)13(7-12)20(26)27)15-3-2-6-35(15)18(11)19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16;1-13-18(22(31)28-14-7-8-16(24)15(12-14)21(25)26)17-6-5-9-29(17)19(13)20(30)23(27-2)32-10-3-4-11-32;1-9-14(13-4-3-7-23(13)15(9)18(25)26-2)17(24)22-10-5-6-12(19)11(8-10)16(20)21;1-8-13(12-3-2-6-22(12)14(8)17(24)25)16(23)21-9-4-5-11(18)10(7-9)15(19)20;1-9-12(11-6-4-8-20(11)13(9)16(23)24-2)15(22)25-21-14-10(18-19-21)5-3-7-17-14/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34);7-8,12,21H,3-6,9-11H2,1H3,(H,28,31);5-6,8,16H,3-4,7H2,1-2H3,(H,22,24);4-5,7,15H,2-3,6H2,1H3,(H,21,23)(H,24,25);3,5,7H,4,6,8H2,1-2H3.

What are the key properties of 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate?

1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate has a molecular weight of 2057.95 g/mol, XLogP of 17.75, 23 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylic acid;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-isocyano-2-(thiolan-1-ylidene)acetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide;methyl 1-[[3-(difluoromethyl)-4-fluorophenyl]carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate;3-O-methyl 1-O-(triazolo[4,5-b]pyridin-3-yl) 2-methyl-6,7-dihydro-5H-pyrrolizine-1,3-dicarboxylate is sourced from PubChem (CID 158354134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).