acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid

C115H114F10N18O27 — CID 158791768

About acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid

acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid (PubChem CID 158791768) has the molecular formula C115H114F10N18O27 and a molecular weight of 2370.26 g/mol. Its IUPAC name is acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid.

Molecular Properties

• Compound Name: acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid
• PubChem CID: 158791768
• Molecular Formula: C115H114F10N18O27
• Molecular Weight: 2370.26 g/mol
• Exact Mass: 2368.79
• IUPAC Name: acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid
• SMILES: C.C.C.C.C.C.CC(=O)O.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccccc3)c(F)cc(F)c21.CC(C)(C)OC(=O)n1c(Cn2cccc([N+](=O)[O-])c2=O)nc2c(Oc3ccccc3)c(F)cc(F)c21.Nc1c(CC(=O)Cn2cccc([N+](=O)[O-])c2=O)c(F)cc(F)c1Oc1ccccc1.Nc1c(F)cc(F)c(Oc2ccccc2)c1N.O=C(O)Cn1cccc([N+](=O)[O-])c1=O.O=c1c([N+](=O)[O-])cccn1CC1=Nc2c(c(F)cc(F)c2Oc2ccccc2)C1
• InChI: InChI=1S/C24H20F2N4O6.C24H22F2N4O4.C20H15F2N3O5.C20H13F2N3O4.C12H10F2N2O.C7H6N2O5.C2H4O2.6CH4/c1-24(2,3)36-23(32)29-18(13-28-11-7-10-17(22(28)31)30(33)34)27-19-20(29)15(25)12-16(26)21(19)35-14-8-5-4-6-9-14;1-24(2,3)34-23(32)30-18(13-29-11-7-10-17(27)22(29)31)28-19-20(30)15(25)12-16(26)21(19)33-14-8-5-4-6-9-14;21-15-10-16(22)19(30-13-5-2-1-3-6-13)18(23)14(15)9-12(26)11-24-8-4-7-17(20(24)27)25(28)29;21-15-10-16(22)19(29-13-5-2-1-3-6-13)18-14(15)9-12(23-18)11-24-8-4-7-17(20(24)26)25(27)28;13-8-6-9(14)12(11(16)10(8)15)17-7-4-2-1-3-5-7;10-6(11)4-8-3-1-2-5(7(8)12)9(13)14;1-2(3)4;;;;;;/h4-12H,13H2,1-3H3;4-12H,13,27H2,1-3H3;1-8,10H,9,11,23H2;1-8,10H,9,11H2;1-6H,15-16H2;1-3H,4H2,(H,10,11);1H3,(H,3,4);6*1H4
• InChIKey: OBJPDYYLQFYIFC-UHFFFAOYSA-N
• XLogP: 23.74
• TPSA: 625.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.26
LogP ≤ 5	23.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid?

The IUPAC name of acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid (CID 158791768) is acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid.

What is the SMILES notation for acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid?

The canonical SMILES for acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid is C.C.C.C.C.C.CC(=O)O.CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccccc3)c(F)cc(F)c21.CC(C)(C)OC(=O)n1c(Cn2cccc([N+](=O)[O-])c2=O)nc2c(Oc3ccccc3)c(F)cc(F)c21.Nc1c(CC(=O)Cn2cccc([N+](=O)[O-])c2=O)c(F)cc(F)c1Oc1ccccc1.Nc1c(F)cc(F)c(Oc2ccccc2)c1N.O=C(O)Cn1cccc([N+](=O)[O-])c1=O.O=c1c([N+](=O)[O-])cccn1CC1=Nc2c(c(F)cc(F)c2Oc2ccccc2)C1.

What is the InChIKey of acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid?

The InChIKey is OBJPDYYLQFYIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O6.C24H22F2N4O4.C20H15F2N3O5.C20H13F2N3O4.C12H10F2N2O.C7H6N2O5.C2H4O2.6CH4/c1-24(2,3)36-23(32)29-18(13-28-11-7-10-17(22(28)31)30(33)34)27-19-20(29)15(25)12-16(26)21(19)35-14-8-5-4-6-9-14;1-24(2,3)34-23(32)30-18(13-29-11-7-10-17(27)22(29)31)28-19-20(30)15(25)12-16(26)21(19)33-14-8-5-4-6-9-14;21-15-10-16(22)19(30-13-5-2-1-3-6-13)18(23)14(15)9-12(26)11-24-8-4-7-17(20(24)27)25(28)29;21-15-10-16(22)19(29-13-5-2-1-3-6-13)18-14(15)9-12(23-18)11-24-8-4-7-17(20(24)26)25(27)28;13-8-6-9(14)12(11(16)10(8)15)17-7-4-2-1-3-5-7;10-6(11)4-8-3-1-2-5(7(8)12)9(13)14;1-2(3)4;;;;;;/h4-12H,13H2,1-3H3;4-12H,13,27H2,1-3H3;1-8,10H,9,11,23H2;1-8,10H,9,11H2;1-6H,15-16H2;1-3H,4H2,(H,10,11);1H3,(H,3,4);6*1H4.

What are the key properties of acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid?

acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid has a molecular weight of 2370.26 g/mol, XLogP of 23.74, 26 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;1-[3-(2-amino-4,6-difluoro-3-phenoxyphenyl)-2-oxopropyl]-3-nitropyridin-2-one;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-5,7-difluoro-4-phenoxybenzimidazole-1-carboxylate;tert-butyl 5,7-difluoro-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]-4-phenoxybenzimidazole-1-carboxylate;4,6-difluoro-3-phenoxybenzene-1,2-diamine;1-[(4,6-difluoro-7-phenoxy-3H-indol-2-yl)methyl]-3-nitropyridin-2-one;methane;2-(3-nitro-2-oxo-1-pyridinyl)acetic acid is sourced from PubChem (CID 158791768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).