tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid

C141H151BCl2F3N15O23 — CID 160602336

IUPACtert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
SMILESC.C=CC(=O)Cl.C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CO.NC(=O)c1ccc(C2CCNC2)nc1-c1ccc(Oc2ccccc2)cc1.NC(=O)c1ccc(Cl)nc1-c1ccc(Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O4.C27H27N3O4.C25H23N3O3.C22H21N3O2.C18H13ClN2O2.C15H26BNO4.C3H3ClO.C2HF3O2.CH4O.CH4/c2*1-27(2,3)34-26(32)30-16-15-19(17-30)23-14-13-22(25(28)31)24(29-23)18-9-11-21(12-10-18)33-20-7-5-4-6-8-20;1-2-23(29)28-15-14-18(16-28)22-13-12-21(25(26)30)24(27-22)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19;23-22(26)19-10-11-20(16-12-13-24-14-16)25-21(19)15-6-8-18(9-7-15)27-17-4-2-1-3-5-17;19-16-11-10-15(18(20)22)17(21-16)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-2-3(4)5;3-2(4,5)1(6)7;1-2;/h4-14,19H,15-17H2,1-3H3,(H2,28,31);4-15H,16-17H2,1-3H3,(H2,28,31);2-13,18H,1,14-16H2,(H2,26,30);1-11,16,24H,12-14H2,(H2,23,26);1-11H,(H2,20,22);8H,9-10H2,1-7H3;2H,1H2;(H,6,7);2H,1H3;1H4
InChIKeyFJBSAGQHFMJYAH-UHFFFAOYSA-N
MW2562.55 g/mol
LogP27.40
Rot. Bonds27

About tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid

tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid (PubChem CID 160602336) has the molecular formula C141H151BCl2F3N15O23 and a molecular weight of 2562.55 g/mol. Its IUPAC name is tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
PubChem CID160602336
Molecular FormulaC141H151BCl2F3N15O23
Molecular Weight2562.55 g/mol
Exact Mass2560.05
IUPAC Nametert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
SMILESC.C=CC(=O)Cl.C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CO.NC(=O)c1ccc(C2CCNC2)nc1-c1ccc(Oc2ccccc2)cc1.NC(=O)c1ccc(Cl)nc1-c1ccc(Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O4.C27H27N3O4.C25H23N3O3.C22H21N3O2.C18H13ClN2O2.C15H26BNO4.C3H3ClO.C2HF3O2.CH4O.CH4/c2*1-27(2,3)34-26(32)30-16-15-19(17-30)23-14-13-22(25(28)31)24(29-23)18-9-11-21(12-10-18)33-20-7-5-4-6-8-20;1-2-23(29)28-15-14-18(16-28)22-13-12-21(25(26)30)24(27-22)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19;23-22(26)19-10-11-20(16-12-13-24-14-16)25-21(19)15-6-8-18(9-7-15)27-17-4-2-1-3-5-17;19-16-11-10-15(18(20)22)17(21-16)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-2-3(4)5;3-2(4,5)1(6)7;1-2;/h4-14,19H,15-17H2,1-3H3,(H2,28,31);4-15H,16-17H2,1-3H3,(H2,28,31);2-13,18H,1,14-16H2,(H2,26,30);1-11,16,24H,12-14H2,(H2,23,26);1-11H,(H2,20,22);8H,9-10H2,1-7H3;2H,1H2;(H,6,7);2H,1H3;1H4
InChIKeyFJBSAGQHFMJYAH-UHFFFAOYSA-N
XLogP27.40
TPSA540.07 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002562.55
LogP ≤ 527.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid (CID 160602336) is tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid is C.C=CC(=O)Cl.C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.CO.NC(=O)c1ccc(C2CCNC2)nc1-c1ccc(Oc2ccccc2)cc1.NC(=O)c1ccc(Cl)nc1-c1ccc(Oc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
The InChIKey is FJBSAGQHFMJYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C27H27N3O4.C25H23N3O3.C22H21N3O2.C18H13ClN2O2.C15H26BNO4.C3H3ClO.C2HF3O2.CH4O.CH4/c2*1-27(2,3)34-26(32)30-16-15-19(17-30)23-14-13-22(25(28)31)24(29-23)18-9-11-21(12-10-18)33-20-7-5-4-6-8-20;1-2-23(29)28-15-14-18(16-28)22-13-12-21(25(26)30)24(27-22)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19;23-22(26)19-10-11-20(16-12-13-24-14-16)25-21(19)15-6-8-18(9-7-15)27-17-4-2-1-3-5-17;19-16-11-10-15(18(20)22)17(21-16)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-2-3(4)5;3-2(4,5)1(6)7;1-2;/h4-14,19H,15-17H2,1-3H3,(H2,28,31);4-15H,16-17H2,1-3H3,(H2,28,31);2-13,18H,1,14-16H2,(H2,26,30);1-11,16,24H,12-14H2,(H2,23,26);1-11H,(H2,20,22);8H,9-10H2,1-7H3;2H,1H2;(H,6,7);2H,1H3;1H4.
What are the key properties of tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid?
tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid has a molecular weight of 2562.55 g/mol, XLogP of 27.40, 27 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[5-carbamoyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;6-chloro-2-(4-phenoxyphenyl)pyridine-3-carboxamide;methane;methanol;2-(4-phenoxyphenyl)-6-(1-prop-2-enoylpyrrolidin-3-yl)pyridine-3-carboxamide;2-(4-phenoxyphenyl)-6-pyrrolidin-3-ylpyridine-3-carboxamide;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160602336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).