sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride

C92H111Cl2F11N15NaO14S — CID 161414168

About sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride

sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride (PubChem CID 161414168) has the molecular formula C92H111Cl2F11N15NaO14S and a molecular weight of 1985.93 g/mol. Its IUPAC name is sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride.

Molecular Properties

• Compound Name: sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
• PubChem CID: 161414168
• Molecular Formula: C92H111Cl2F11N15NaO14S
• Molecular Weight: 1985.93 g/mol
• Exact Mass: 1983.73
• IUPAC Name: sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)Nc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2ccncc2)ccc1F.CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)O.Cl.NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2CC(F)(F)CN2)c1.NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2CC(F)(F)CN2C(=O)Nc2ccc(Cl)cn2)c1.O=CO[O-].[Na+]
• InChI: InChI=1S/C31H41F3N4O4S.C28H28ClF3N6O2.C22H25F3N4O.C10H15F2NO4.CH2O3.ClH.Na/c1-28(2,3)42-27(40)38-19-30(33,34)18-25(38)26(39)36-24-17-22(9-10-23(24)32)31(14-11-20-7-8-20,21-12-15-35-16-13-21)37-43(41)29(4,5)6;29-20-4-6-24(35-15-20)37-26(40)38-16-27(31,32)14-23(38)25(39)36-22-13-19(3-5-21(22)30)28(33,10-7-17-1-2-17)18-8-11-34-12-9-18;23-17-4-3-16(11-18(17)29-20(30)19-12-21(24,25)13-28-19)22(26,8-5-14-1-2-14)15-6-9-27-10-7-15;1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15;2-1-4-3;;/h9-10,12-13,15-17,20,25,37H,7-8,11,14,18-19H2,1-6H3,(H,36,39);3-6,8-9,11-13,15,17,23H,1-2,7,10,14,16,33H2,(H,36,39)(H,35,37,40);3-4,6-7,9-11,14,19,28H,1-2,5,8,12-13,26H2,(H,29,30);6H,4-5H2,1-3H3,(H,14,15);1,3H;1H;/q;;;;;;+1/p-1/t25-,31?,43-;23-,28?;19-,22?;6-;;;/m1111.../s1
• InChIKey: GDJPPBQSEZHGAU-YWEFYKPLSA-M
• XLogP: 12.96
• TPSA: 410.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1985.93
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride?

The IUPAC name of sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride (CID 161414168) is sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride.

What is the SMILES notation for sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride?

The canonical SMILES for sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride is CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)Nc1cc(C(CCC2CC2)(N[S@](=O)C(C)(C)C)c2ccncc2)ccc1F.CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)O.Cl.NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2CC(F)(F)CN2)c1.NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)[C@H]2CC(F)(F)CN2C(=O)Nc2ccc(Cl)cn2)c1.O=CO[O-].[Na+].

What is the InChIKey of sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride?

The InChIKey is GDJPPBQSEZHGAU-YWEFYKPLSA-M. The full InChI is InChI=1S/C31H41F3N4O4S.C28H28ClF3N6O2.C22H25F3N4O.C10H15F2NO4.CH2O3.ClH.Na/c1-28(2,3)42-27(40)38-19-30(33,34)18-25(38)26(39)36-24-17-22(9-10-23(24)32)31(14-11-20-7-8-20,21-12-15-35-16-13-21)37-43(41)29(4,5)6;29-20-4-6-24(35-15-20)37-26(40)38-16-27(31,32)14-23(38)25(39)36-22-13-19(3-5-21(22)30)28(33,10-7-17-1-2-17)18-8-11-34-12-9-18;23-17-4-3-16(11-18(17)29-20(30)19-12-21(24,25)13-28-19)22(26,8-5-14-1-2-14)15-6-9-27-10-7-15;1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15;2-1-4-3;;/h9-10,12-13,15-17,20,25,37H,7-8,11,14,18-19H2,1-6H3,(H,36,39);3-6,8-9,11-13,15,17,23H,1-2,7,10,14,16,33H2,(H,36,39)(H,35,37,40);3-4,6-7,9-11,14,19,28H,1-2,5,8,12-13,26H2,(H,29,30);6H,4-5H2,1-3H3,(H,14,15);1,3H;1H;/q;;;;;;+1/p-1/t25-,31?,43-;23-,28?;19-,22?;6-;;;/m1111.../s1.

What are the key properties of sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride?

sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride has a molecular weight of 1985.93 g/mol, XLogP of 12.96, 26 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4,4-difluoropyrrolidine-1,2-dicarboxamide;(2R)-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-4,4-difluoropyrrolidine-2-carboxamide;tert-butyl (2R)-2-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-4-ylpropyl]-2-fluorophenyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate;(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydrochloride is sourced from PubChem (CID 161414168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).