tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine

C89H114BCl5F9IN16O10 — CID 157375833

About tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine

tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 157375833) has the molecular formula C89H114BCl5F9IN16O10 and a molecular weight of 2053.96 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 157375833
• Molecular Formula: C89H114BCl5F9IN16O10
• Molecular Weight: 2053.96 g/mol
• Exact Mass: 2050.63
• IUPAC Name: tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(Cl)nc(Cl)c2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1.Cc1ccc(Nc2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc(N3CCC(F)(F)C3)n2)nc1.Clc1cc(I)cc(Cl)n1.FC1(F)CCNC1.Nc1nccc(C(F)(F)F)n1
• InChI: InChI=1S/C25H31F2N5O2.C19H24ClF2N3O2.C16H28BNO4.C15H18Cl2N2O2.C5H2Cl2IN.C5H4F3N3.C4H7F2N/c1-17-5-6-20(28-15-17)29-21-13-19(14-22(30-21)32-12-9-25(26,27)16-32)18-7-10-31(11-8-18)23(33)34-24(2,3)4;1-18(2,3)27-17(26)24-7-4-13(5-8-24)14-10-15(20)23-16(11-14)25-9-6-19(21,22)12-25;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)18-13(17)9-11;6-4-1-3(8)2-5(7)9-4;6-5(7,8)3-1-2-10-4(9)11-3;5-4(6)1-2-7-3-4/h5-7,13-15H,8-12,16H2,1-4H3,(H,28,29,30);4,10-11H,5-9,12H2,1-3H3;8H,9-11H2,1-7H3;4,8-9H,5-7H2,1-3H3;1-2H;1-2H,(H2,9,10,11);7H,1-3H2
• InChIKey: BKHWPWRZRNARGG-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 283.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.96
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine (CID 157375833) is tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(Cl)nc(Cl)c2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1.Cc1ccc(Nc2cc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc(N3CCC(F)(F)C3)n2)nc1.Clc1cc(I)cc(Cl)n1.FC1(F)CCNC1.Nc1nccc(C(F)(F)F)n1.

What is the InChIKey of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is BKHWPWRZRNARGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2.C19H24ClF2N3O2.C16H28BNO4.C15H18Cl2N2O2.C5H2Cl2IN.C5H4F3N3.C4H7F2N/c1-17-5-6-20(28-15-17)29-21-13-19(14-22(30-21)32-12-9-25(26,27)16-32)18-7-10-31(11-8-18)23(33)34-24(2,3)4;1-18(2,3)27-17(26)24-7-4-13(5-8-24)14-10-15(20)23-16(11-14)25-9-6-19(21,22)12-25;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)18-13(17)9-11;6-4-1-3(8)2-5(7)9-4;6-5(7,8)3-1-2-10-4(9)11-3;5-4(6)1-2-7-3-4/h5-7,13-15H,8-12,16H2,1-4H3,(H,28,29,30);4,10-11H,5-9,12H2,1-3H3;8H,9-11H2,1-7H3;4,8-9H,5-7H2,1-3H3;1-2H;1-2H,(H2,9,10,11);7H,1-3H2.

What are the key properties of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine?

tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 2053.96 g/mol, XLogP of 22.29, 8 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(2,6-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-2-pyridinyl)amino]-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;2,6-dichloro-4-iodopyridine;3,3-difluoropyrrolidine;4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 157375833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).