tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone

C91H107B2ClF9N19O19S4 — CID 158441526

About tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone

tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 158441526) has the molecular formula C91H107B2ClF9N19O19S4 and a molecular weight of 2127.30 g/mol. Its IUPAC name is tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 158441526
• Molecular Formula: C91H107B2ClF9N19O19S4
• Molecular Weight: 2127.30 g/mol
• Exact Mass: 2125.66
• IUPAC Name: tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ncc(F)cn2)C1.CC(C)(C)OC(=O)N1CCC(c2ncc(F)cn2)C1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(F)s2)OC1(C)C.CCOC(C)=O.Nc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])n1ccnc1.O=C(N1CCC(c2ncc(F)cn2)C1)C(F)(F)F.c1ccsc1
• InChI: InChI=1S/C14H9FN4O3S.C13H18FN3O2.C13H16FN3O2.C10H14BFO2S.C10H9F4N3O.C9H19BO3.C9H6FN3O2S.C5H4ClN3O2.C4H8O2.C4H4S/c15-13-4-3-12(23-13)9-1-2-11(19(21)22)10(17-9)7-14(20)18-6-5-16-8-18;2*1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11;1-9(2)10(3,4)14-11(13-9)7-5-6-8(12)15-7;11-7-3-15-8(16-4-7)6-1-2-17(5-6)9(18)10(12,13)14;1-7(2)11-10-12-8(3,4)9(5,6)13-10;10-8-4-3-7(16-8)5-1-2-6(13(14)15)9(11)12-5;6-4-2-1-3(9(10)11)5(7)8-4;1-3-6-4(2)5;1-2-4-5-3-1/h1-6,8H,7H2;6-7,9H,4-5,8H2,1-3H3;4,6-7H,5,8H2,1-3H3;5-6H,1-4H3;3-4,6H,1-2,5H2;7H,1-6H3;1-4H,(H2,11,12);1-2H,(H2,7,8);3H2,1-2H3;1-4H
• InChIKey: HCWJRTBRYLQQOV-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 484.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 14
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.30
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone (CID 158441526) is tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone is CC(C)(C)OC(=O)N1CC=C(c2ncc(F)cn2)C1.CC(C)(C)OC(=O)N1CCC(c2ncc(F)cn2)C1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(F)s2)OC1(C)C.CCOC(C)=O.Nc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)s2)ccc1[N+](=O)[O-])n1ccnc1.O=C(N1CCC(c2ncc(F)cn2)C1)C(F)(F)F.c1ccsc1.

What is the InChIKey of tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is HCWJRTBRYLQQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O3S.C13H18FN3O2.C13H16FN3O2.C10H14BFO2S.C10H9F4N3O.C9H19BO3.C9H6FN3O2S.C5H4ClN3O2.C4H8O2.C4H4S/c15-13-4-3-12(23-13)9-1-2-11(19(21)22)10(17-9)7-14(20)18-6-5-16-8-18;2*1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11;1-9(2)10(3,4)14-11(13-9)7-5-6-8(12)15-7;11-7-3-15-8(16-4-7)6-1-2-17(5-6)9(18)10(12,13)14;1-7(2)11-10-12-8(3,4)9(5,6)13-10;10-8-4-3-7(16-8)5-1-2-6(13(14)15)9(11)12-5;6-4-2-1-3(9(10)11)5(7)8-4;1-3-6-4(2)5;1-2-4-5-3-1/h1-6,8H,7H2;6-7,9H,4-5,8H2,1-3H3;4,6-7H,5,8H2,1-3H3;5-6H,1-4H3;3-4,6H,1-2,5H2;7H,1-6H3;1-4H,(H2,11,12);1-2H,(H2,7,8);3H2,1-2H3;1-4H.

What are the key properties of tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone?

tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 2127.30 g/mol, XLogP of 19.19, 14 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(5-fluoropyrimidin-2-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(5-fluoropyrimidin-2-yl)pyrrolidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;ethyl acetate;6-(5-fluorothiophen-2-yl)-3-nitropyridin-2-amine;2-[6-(5-fluorothiophen-2-yl)-3-nitro-2-pyridinyl]-1-imidazol-1-ylethanone;2-(5-fluorothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane;thiophene;2,2,2-trifluoro-1-[3-(5-fluoropyrimidin-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158441526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).