tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C68H73ClF6N10O8 — CID 165060176

About tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 165060176) has the molecular formula C68H73ClF6N10O8 and a molecular weight of 1307.83 g/mol. Its IUPAC name is tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 165060176
• Molecular Formula: C68H73ClF6N10O8
• Molecular Weight: 1307.83 g/mol
• Exact Mass: 1306.52
• IUPAC Name: tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: C#CC1CCN(C(=O)OC(C)(C)C)C1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(Cl)c(N2CCOCC2)c1
• InChI: InChI=1S/C34H36F3N5O4.C23H20ClF3N4O2.C11H17NO2/c1-22-5-7-26(40-31(43)24-9-11-38-30(18-24)34(35,36)37)19-27(22)25-17-29(41-13-15-45-16-14-41)28(39-20-25)8-6-23-10-12-42(21-23)32(44)46-33(2,3)4;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;1-5-9-6-7-12(8-9)10(13)14-11(2,3)4/h5,7,9,11,17-20,23H,10,12-16,21H2,1-4H3,(H,40,43);2-5,10-13H,6-9H2,1H3,(H,30,32);1,9H,6-8H2,2-4H3
• InChIKey: RBMSNICYNPQZAE-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 193.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.83
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 165060176) is tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is C#CC1CCN(C(=O)OC(C)(C)C)C1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCN(C(=O)OC(C)(C)C)C2)c(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(Cl)c(N2CCOCC2)c1.

What is the InChIKey of tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is RBMSNICYNPQZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O4.C23H20ClF3N4O2.C11H17NO2/c1-22-5-7-26(40-31(43)24-9-11-38-30(18-24)34(35,36)37)19-27(22)25-17-29(41-13-15-45-16-14-41)28(39-20-25)8-6-23-10-12-42(21-23)32(44)46-33(2,3)4;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;1-5-9-6-7-12(8-9)10(13)14-11(2,3)4/h5,7,9,11,17-20,23H,10,12-16,21H2,1-4H3,(H,40,43);2-5,10-13H,6-9H2,1H3,(H,30,32);1,9H,6-8H2,2-4H3.

What are the key properties of tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 1307.83 g/mol, XLogP of 13.26, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-ethynylpyrrolidine-1-carboxylate;tert-butyl 3-[2-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]ethynyl]pyrrolidine-1-carboxylate;N-[3-(6-chloro-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 165060176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).