tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride

C112H131ClF4N14O13 — CID 159146814

About tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride

tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride (PubChem CID 159146814) has the molecular formula C112H131ClF4N14O13 and a molecular weight of 1992.81 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride
• PubChem CID: 159146814
• Molecular Formula: C112H131ClF4N14O13
• Molecular Weight: 1992.81 g/mol
• Exact Mass: 1990.96
• IUPAC Name: tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O)c1cccnc1.CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cccnc1F.Cl.[H][H]
• InChI: InChI=1S/C30H35FN4O4.2C26H28FN3O2.C23H28N2O5.C7H9FN2.ClH.H2/c1-30(2,3)39-29(38)35-24(13-14-25(35)26(36)22-7-5-15-32-18-22)17-20-9-11-21(12-10-20)28(37)34(4)19-23-8-6-16-33-27(23)31;2*1-30(17-23-5-3-13-29-25(23)27)26(32)20-9-6-18(7-10-20)14-19-8-11-21(15-19)24(31)22-4-2-12-28-16-22;1-23(2,3)30-22(29)25-18(13-15-6-8-16(9-7-15)21(27)28)10-11-19(25)20(26)17-5-4-12-24-14-17;1-9-5-6-3-2-4-10-7(6)8;;/h5-12,15-16,18,24-26,36H,13-14,17,19H2,1-4H3;2*2-7,9-10,12-13,16,19,21,24,31H,8,11,14-15,17H2,1H3;4-9,12,14,18-20,26H,10-11,13H2,1-3H3,(H,27,28);2-4,9H,5H2,1H3;2*1H/t24-,25+,26+;2*19-,21-,24-;18-,19+,20+;;;/m0000.../s1
• InChIKey: GRPKWPXLDUVXJV-XSDADBQNSA-N
• XLogP: 19.52
• TPSA: 353.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.81
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride?

The IUPAC name of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride (CID 159146814) is tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride.

What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride?

The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride is CC(C)(C)OC(=O)N1[C@H](Cc2ccc(C(=O)O)cc2)CC[C@@H]1[C@H](O)c1cccnc1.CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.CN(Cc1cccnc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.CNCc1cccnc1F.Cl.[H][H].

What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride?

The InChIKey is GRPKWPXLDUVXJV-XSDADBQNSA-N. The full InChI is InChI=1S/C30H35FN4O4.2C26H28FN3O2.C23H28N2O5.C7H9FN2.ClH.H2/c1-30(2,3)39-29(38)35-24(13-14-25(35)26(36)22-7-5-15-32-18-22)17-20-9-11-21(12-10-20)28(37)34(4)19-23-8-6-16-33-27(23)31;2*1-30(17-23-5-3-13-29-25(23)27)26(32)20-9-6-18(7-10-20)14-19-8-11-21(15-19)24(31)22-4-2-12-28-16-22;1-23(2,3)30-22(29)25-18(13-15-6-8-16(9-7-15)21(27)28)10-11-19(25)20(26)17-5-4-12-24-14-17;1-9-5-6-3-2-4-10-7(6)8;;/h5-12,15-16,18,24-26,36H,13-14,17,19H2,1-4H3;2*2-7,9-10,12-13,16,19,21,24,31H,8,11,14-15,17H2,1H3;4-9,12,14,18-20,26H,10-11,13H2,1-3H3,(H,27,28);2-4,9H,5H2,1H3;2*1H/t24-,25+,26+;2*19-,21-,24-;18-,19+,20+;;;/m0000.../s1.

What are the key properties of tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride?

tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride has a molecular weight of 1992.81 g/mol, XLogP of 19.52, 28 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-2-[[4-[(2-fluoro-3-pyridinyl)methyl-methylcarbamoyl]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate;bis(N-[(2-fluoro-3-pyridinyl)methyl]-4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methylbenzamide);1-(2-fluoro-3-pyridinyl)-N-methylmethanamine;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid;molecular hydrogen;hydrochloride is sourced from PubChem (CID 159146814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).