tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C72H80BClF6N10O10 — CID 164986464

About tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 164986464) has the molecular formula C72H80BClF6N10O10 and a molecular weight of 1405.74 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;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: tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 164986464
• Molecular Formula: C72H80BClF6N10O10
• Molecular Weight: 1405.74 g/mol
• Exact Mass: 1404.57
• IUPAC Name: tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: CC(C)(C)OC(=O)NC1(C#Cc2cc(Cl)cc(N3CCOCC3)n2)CC1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC2(NC(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C33H34F3N5O4.C20H22BF3N2O3.C19H24ClN3O3/c1-21-5-6-24(39-29(42)22-8-12-37-27(18-22)33(34,35)36)20-26(21)23-17-25(38-28(19-23)41-13-15-44-16-14-41)7-9-32(10-11-32)40-30(43)45-31(2,3)4;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;1-18(2,3)26-17(24)22-19(6-7-19)5-4-15-12-14(20)13-16(21-15)23-8-10-25-11-9-23/h5-6,8,12,17-20H,10-11,13-16H2,1-4H3,(H,39,42)(H,40,43);6-11H,1-5H3,(H,26,27);12-13H,6-11H2,1-3H3,(H,22,24)
• InChIKey: GFQVEISNZRLMBD-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 229.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.74
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;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 tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 164986464) is tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;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 tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;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 tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(C)(C)OC(=O)NC1(C#Cc2cc(Cl)cc(N3CCOCC3)n2)CC1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC2(NC(=O)OC(C)(C)C)CC2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is GFQVEISNZRLMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O4.C20H22BF3N2O3.C19H24ClN3O3/c1-21-5-6-24(39-29(42)22-8-12-37-27(18-22)33(34,35)36)20-26(21)23-17-25(38-28(19-23)41-13-15-44-16-14-41)7-9-32(10-11-32)40-30(43)45-31(2,3)4;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;1-18(2,3)26-17(24)22-19(6-7-19)5-4-15-12-14(20)13-16(21-15)23-8-10-25-11-9-23/h5-6,8,12,17-20H,10-11,13-16H2,1-4H3,(H,39,42)(H,40,43);6-11H,1-5H3,(H,26,27);12-13H,6-11H2,1-3H3,(H,22,24).

What are the key properties of tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;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 1405.74 g/mol, XLogP of 12.91, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethynyl]cyclopropyl]carbamate;tert-butyl N-[1-[2-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]ethynyl]cyclopropyl]carbamate;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 164986464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).