1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C98H103BBr4Cl3F9N14O11 — CID 164950851

About 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 164950851) has the molecular formula C98H103BBr4Cl3F9N14O11 and a molecular weight of 2260.76 g/mol. Its IUPAC name is 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 164950851
• Molecular Formula: C98H103BBr4Cl3F9N14O11
• Molecular Weight: 2260.76 g/mol
• Exact Mass: 2254.37
• IUPAC Name: 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: BrCCOCCBr.C#CC1CCOCC1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCOCC2)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(Cl)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Clc1ncc(Br)cc1N1CCOCC1.Nc1cc(Br)cnc1Cl
• InChI: InChI=1S/C30H29F3N4O3.C23H20ClF3N4O2.C20H22BF3N2O3.C9H10BrClN2O.C7H10O.C5H4BrClN2.C4H8Br2O/c1-20-2-4-24(36-29(38)22-6-9-34-28(17-22)30(31,32)33)18-25(20)23-16-27(37-10-14-40-15-11-37)26(35-19-23)5-3-21-7-12-39-13-8-21;1-14-2-3-17(30-22(32)15-4-5-28-20(11-15)23(25,26)27)12-18(14)16-10-19(21(24)29-13-16)31-6-8-33-9-7-31;1-12-6-7-14(11-15(12)21-28-18(2,3)19(4,5)29-21)26-17(27)13-8-9-25-16(10-13)20(22,23)24;10-7-5-8(9(11)12-6-7)13-1-3-14-4-2-13;1-2-7-3-5-8-6-4-7;6-3-1-4(8)5(7)9-2-3;5-1-3-7-4-2-6/h2,4,6,9,16-19,21H,7-8,10-15H2,1H3,(H,36,38);2-5,10-13H,6-9H2,1H3,(H,30,32);6-11H,1-5H3,(H,26,27);5-6H,1-4H2;1,7H,3-6H2;1-2H,8H2;1-4H2
• InChIKey: AMVIXZVBCBXIGA-UHFFFAOYSA-N
• XLogP: 21.76
• TPSA: 287.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2260.76
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 164950851) is 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is BrCCOCCBr.C#CC1CCOCC1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCOCC2)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(Cl)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Clc1ncc(Br)cc1N1CCOCC1.Nc1cc(Br)cnc1Cl.

What is the InChIKey of 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is AMVIXZVBCBXIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3.C23H20ClF3N4O2.C20H22BF3N2O3.C9H10BrClN2O.C7H10O.C5H4BrClN2.C4H8Br2O/c1-20-2-4-24(36-29(38)22-6-9-34-28(17-22)30(31,32)33)18-25(20)23-16-27(37-10-14-40-15-11-37)26(35-19-23)5-3-21-7-12-39-13-8-21;1-14-2-3-17(30-22(32)15-4-5-28-20(11-15)23(25,26)27)12-18(14)16-10-19(21(24)29-13-16)31-6-8-33-9-7-31;1-12-6-7-14(11-15(12)21-28-18(2,3)19(4,5)29-21)26-17(27)13-8-9-25-16(10-13)20(22,23)24;10-7-5-8(9(11)12-6-7)13-1-3-14-4-2-13;1-2-7-3-5-8-6-4-7;6-3-1-4(8)5(7)9-2-3;5-1-3-7-4-2-6/h2,4,6,9,16-19,21H,7-8,10-15H2,1H3,(H,36,38);2-5,10-13H,6-9H2,1H3,(H,30,32);6-11H,1-5H3,(H,26,27);5-6H,1-4H2;1,7H,3-6H2;1-2H,8H2;1-4H2.

What are the key properties of 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 2260.76 g/mol, XLogP of 21.76, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-chloropyridin-3-amine;4-(5-bromo-2-chloro-3-pyridinyl)morpholine;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;4-ethynyloxane;N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 164950851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).