3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane

C105H98Cl3F10N13O14 — CID 158524449

About 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane

3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane (PubChem CID 158524449) has the molecular formula C105H98Cl3F10N13O14 and a molecular weight of 2062.35 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane.

Molecular Properties

• Compound Name: 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane
• PubChem CID: 158524449
• Molecular Formula: C105H98Cl3F10N13O14
• Molecular Weight: 2062.35 g/mol
• Exact Mass: 2059.63
• IUPAC Name: 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C(=O)O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N=C=O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC1CCCO1.FC1(F)CCCNC1
• InChI: InChI=1S/C35H32ClF4N5O4.C30H23ClF2N4O4.C30H24ClF2N3O5.C5H9F2N.C5H10O/c1-20(46)26-17-44(29-11-10-22(15-25(26)29)41-34(49)43-13-5-12-35(39,40)19-43)18-31(47)45-16-21(37)14-30(45)33(48)42-28-9-4-7-24(32(28)38)23-6-2-3-8-27(23)36;1-17(39)23-14-36(26-10-9-19(34-16-38)12-22(23)26)15-28(40)37-13-18(32)11-27(37)30(41)35-25-8-4-6-21(29(25)33)20-5-2-3-7-24(20)31;1-16(37)22-14-35(25-10-9-17(30(40)41)11-21(22)25)15-27(38)36-13-18(32)12-26(36)29(39)34-24-8-4-6-20(28(24)33)19-5-2-3-7-23(19)31;6-5(7)2-1-3-8-4-5;1-5-3-2-4-6-5/h2-4,6-11,15,17,21,30H,5,12-14,16,18-19H2,1H3,(H,41,49)(H,42,48);2-10,12,14,18,27H,11,13,15H2,1H3,(H,35,41);2-11,14,18,26H,12-13,15H2,1H3,(H,34,39)(H,40,41);8H,1-4H2;5H,2-4H2,1H3/t21-,30+;18-,27+;18-,26+;;/m111../s1
• InChIKey: HMPREEWBXASINN-XDSMFJRXSA-N
• XLogP: 20.76
• TPSA: 334.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.35
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane?

The IUPAC name of 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane (CID 158524449) is 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane.

What is the SMILES notation for 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane?

The canonical SMILES for 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C(=O)O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N=C=O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC1CCCO1.FC1(F)CCCNC1.

What is the InChIKey of 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane?

The InChIKey is HMPREEWBXASINN-XDSMFJRXSA-N. The full InChI is InChI=1S/C35H32ClF4N5O4.C30H23ClF2N4O4.C30H24ClF2N3O5.C5H9F2N.C5H10O/c1-20(46)26-17-44(29-11-10-22(15-25(26)29)41-34(49)43-13-5-12-35(39,40)19-43)18-31(47)45-16-21(37)14-30(45)33(48)42-28-9-4-7-24(32(28)38)23-6-2-3-8-27(23)36;1-17(39)23-14-36(26-10-9-19(34-16-38)12-22(23)26)15-28(40)37-13-18(32)11-27(37)30(41)35-25-8-4-6-21(29(25)33)20-5-2-3-7-24(20)31;1-16(37)22-14-35(25-10-9-17(30(40)41)11-21(22)25)15-27(38)36-13-18(32)12-26(36)29(39)34-24-8-4-6-20(28(24)33)19-5-2-3-7-23(19)31;6-5(7)2-1-3-8-4-5;1-5-3-2-4-6-5/h2-4,6-11,15,17,21,30H,5,12-14,16,18-19H2,1H3,(H,41,49)(H,42,48);2-10,12,14,18,27H,11,13,15H2,1H3,(H,35,41);2-11,14,18,26H,12-13,15H2,1H3,(H,34,39)(H,40,41);8H,1-4H2;5H,2-4H2,1H3/t21-,30+;18-,27+;18-,26+;;/m111../s1.

What are the key properties of 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane?

3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane has a molecular weight of 2062.35 g/mol, XLogP of 20.76, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylic acid;N-[3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;2-methyloxolane is sourced from PubChem (CID 158524449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).