(2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C103H110B2Cl2F9IN14O14 — CID 167543641

About (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

(2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 167543641) has the molecular formula C103H110B2Cl2F9IN14O14 and a molecular weight of 2158.51 g/mol. Its IUPAC name is (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;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: (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 167543641
• Molecular Formula: C103H110B2Cl2F9IN14O14
• Molecular Weight: 2158.51 g/mol
• Exact Mass: 2156.68
• IUPAC Name: (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: C#C[C@@H](C)O.Cc1cc(C(=O)O)ccn1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@@H](C)O)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(I)cc(N2CCOCC2)n1
• InChI: InChI=1S/C27H25F3N4O3.C23H20ClF3N4O2.C20H22BF3N2O3.C13H20BNO2.C9H10ClIN2O.C7H7NO2.C4H6O/c1-17-3-5-22(33-26(36)19-7-8-31-24(14-19)27(28,29)30)16-23(17)20-13-21(6-4-18(2)35)32-25(15-20)34-9-11-37-12-10-34;1-14-2-3-17(29-22(32)15-4-5-28-19(10-15)23(25,26)27)13-18(14)16-11-20(24)30-21(12-16)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;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;1-5-4-6(7(9)10)2-3-8-5;1-3-4(2)5/h3,5,7-8,13-16,18,35H,9-12H2,1-2H3,(H,33,36);2-5,10-13H,6-9H2,1H3,(H,29,32);6-11H,1-5H3,(H,26,27);6-8H,15H2,1-5H3;5-6H,1-4H2;2-4H,1H3,(H,9,10);1,4-5H,2H3/t18-;;;;;;4-/m1.....1/s1
• InChIKey: BNAWWJQKPGFTAK-IYYGVCKFSA-N
• XLogP: 18.61
• TPSA: 355.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.51
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;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 (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 167543641) is (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;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 (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;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 (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is C#C[C@@H](C)O.Cc1cc(C(=O)O)ccn1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#C[C@@H](C)O)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(I)cc(N2CCOCC2)n1.

What is the InChIKey of (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is BNAWWJQKPGFTAK-IYYGVCKFSA-N. The full InChI is InChI=1S/C27H25F3N4O3.C23H20ClF3N4O2.C20H22BF3N2O3.C13H20BNO2.C9H10ClIN2O.C7H7NO2.C4H6O/c1-17-3-5-22(33-26(36)19-7-8-31-24(14-19)27(28,29)30)16-23(17)20-13-21(6-4-18(2)35)32-25(15-20)34-9-11-37-12-10-34;1-14-2-3-17(29-22(32)15-4-5-28-19(10-15)23(25,26)27)13-18(14)16-11-20(24)30-21(12-16)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;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;1-5-4-6(7(9)10)2-3-8-5;1-3-4(2)5/h3,5,7-8,13-16,18,35H,9-12H2,1-2H3,(H,33,36);2-5,10-13H,6-9H2,1H3,(H,29,32);6-11H,1-5H3,(H,26,27);6-8H,15H2,1-5H3;5-6H,1-4H2;2-4H,1H3,(H,9,10);1,4-5H,2H3/t18-;;;;;;4-/m1.....1/s1.

What are the key properties of (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

(2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;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 2158.51 g/mol, XLogP of 18.61, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-but-3-yn-2-ol;4-(6-chloro-4-iodo-2-pyridinyl)morpholine;N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[3-[2-[(3R)-3-hydroxybut-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2-methylpyridine-4-carboxylic acid;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;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 167543641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).