2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine

C109H113Cl4F10N15O28 — CID 163997602

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine (PubChem CID 163997602) has the molecular formula C109H113Cl4F10N15O28 and a molecular weight of 2412.97 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine
• PubChem CID: 163997602
• Molecular Formula: C109H113Cl4F10N15O28
• Molecular Weight: 2412.97 g/mol
• Exact Mass: 2409.65
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine
• SMILES: COC(=O)c1cc(F)c([N+](=O)[O-])cc1F.COC(=O)c1cc(NC[C@@H]2CCO2)c(N)cc1F.COC(=O)c1cc(NC[C@@H]2CCO2)c([N+](=O)[O-])cc1F.COC(=O)c1cc2c(cc1F)nc(CCl)n2C[C@@H]1CCO1.COC(CCl)(OC)OC.Fc1cc(Cl)ccc1COc1cccc(C2=CCNCC2)n1.NC[C@@H]1CCO1.O=C(O)c1cc(F)c([N+](=O)[O-])cc1F.O=C(O)c1cc2c(cc1F)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C30H27ClF2N4O4.C17H16ClFN2O.C14H14ClFN2O3.C12H13FN2O5.C12H15FN2O3.C8H5F2NO4.C7H3F2NO4.C5H11ClO3.C4H9NO/c31-20-5-4-19(23(32)12-20)17-41-29-3-1-2-25(35-29)18-6-9-36(10-7-18)16-28-34-26-14-24(33)22(30(38)39)13-27(26)37(28)15-21-8-11-40-21;18-14-5-4-13(15(19)10-14)11-22-17-3-1-2-16(21-17)12-6-8-20-9-7-12;1-20-14(19)9-4-12-11(5-10(9)16)17-13(6-15)18(12)7-8-2-3-21-8;1-19-12(16)8-4-10(14-6-7-2-3-20-7)11(15(17)18)5-9(8)13;1-17-12(16)8-4-11(10(14)5-9(8)13)15-6-7-2-3-18-7;1-15-8(12)4-2-6(10)7(11(13)14)3-5(4)9;8-4-2-6(10(13)14)5(9)1-3(4)7(11)12;1-7-5(4-6,8-2)9-3;5-3-4-1-2-6-4/h1-6,12-14,21H,7-11,15-17H2,(H,38,39);1-6,10,20H,7-9,11H2;4-5,8H,2-3,6-7H2,1H3;4-5,7,14H,2-3,6H2,1H3;4-5,7,15H,2-3,6,14H2,1H3;2-3H,1H3;1-2H,(H,11,12);4H2,1-3H3;4H,1-3,5H2/t21-;;8-;2*7-;;;;4-/m0.000...0/s1
• InChIKey: UGCCSXBBOGDLDL-VZKBCBAYSA-N
• XLogP: 18.94
• TPSA: 554.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 35
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2412.97
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine (CID 163997602) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine is COC(=O)c1cc(F)c([N+](=O)[O-])cc1F.COC(=O)c1cc(NC[C@@H]2CCO2)c(N)cc1F.COC(=O)c1cc(NC[C@@H]2CCO2)c([N+](=O)[O-])cc1F.COC(=O)c1cc2c(cc1F)nc(CCl)n2C[C@@H]1CCO1.COC(CCl)(OC)OC.Fc1cc(Cl)ccc1COc1cccc(C2=CCNCC2)n1.NC[C@@H]1CCO1.O=C(O)c1cc(F)c([N+](=O)[O-])cc1F.O=C(O)c1cc2c(cc1F)nc(CN1CC=C(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine?

The InChIKey is UGCCSXBBOGDLDL-VZKBCBAYSA-N. The full InChI is InChI=1S/C30H27ClF2N4O4.C17H16ClFN2O.C14H14ClFN2O3.C12H13FN2O5.C12H15FN2O3.C8H5F2NO4.C7H3F2NO4.C5H11ClO3.C4H9NO/c31-20-5-4-19(23(32)12-20)17-41-29-3-1-2-25(35-29)18-6-9-36(10-7-18)16-28-34-26-14-24(33)22(30(38)39)13-27(26)37(28)15-21-8-11-40-21;18-14-5-4-13(15(19)10-14)11-22-17-3-1-2-16(21-17)12-6-8-20-9-7-12;1-20-14(19)9-4-12-11(5-10(9)16)17-13(6-15)18(12)7-8-2-3-21-8;1-19-12(16)8-4-10(14-6-7-2-3-20-7)11(15(17)18)5-9(8)13;1-17-12(16)8-4-11(10(14)5-9(8)13)15-6-7-2-3-18-7;1-15-8(12)4-2-6(10)7(11(13)14)3-5(4)9;8-4-2-6(10(13)14)5(9)1-3(4)7(11)12;1-7-5(4-6,8-2)9-3;5-3-4-1-2-6-4/h1-6,12-14,21H,7-11,15-17H2,(H,38,39);1-6,10,20H,7-9,11H2;4-5,8H,2-3,6-7H2,1H3;4-5,7,14H,2-3,6H2,1H3;4-5,7,15H,2-3,6,14H2,1H3;2-3H,1H3;1-2H,(H,11,12);4H2,1-3H3;4H,1-3,5H2/t21-;;8-;2*7-;;;;4-/m0.000...0/s1.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine has a molecular weight of 2412.97 g/mol, XLogP of 18.94, 35 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridine;2-chloro-1,1,1-trimethoxyethane;2,5-difluoro-4-nitrobenzoic acid;methyl 4-amino-2-fluoro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;methyl 2-(chloromethyl)-6-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2,5-difluoro-4-nitrobenzoate;methyl 2-fluoro-4-nitro-5-[[(2S)-oxetan-2-yl]methylamino]benzoate;[(2S)-oxetan-2-yl]methanamine is sourced from PubChem (CID 163997602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).