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

C68H76BClF6N10O10 — CID 165010061

About tert-butyl N-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 165010061) has the molecular formula C68H76BClF6N10O10 and a molecular weight of 1353.67 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 165010061
• Molecular Formula: C68H76BClF6N10O10
• Molecular Weight: 1353.67 g/mol
• Exact Mass: 1352.54
• IUPAC Name: tert-butyl N-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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)NCC#Cc1cc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCNC(=O)OC(C)(C)C)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C31H32F3N5O4.C20H22BF3N2O3.C17H22ClN3O3/c1-20-7-8-24(38-28(40)21-9-11-35-26(17-21)31(32,33)34)19-25(20)22-16-23(6-5-10-36-29(41)43-30(2,3)4)37-27(18-22)39-12-14-42-15-13-39;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;1-17(2,3)24-16(22)19-6-4-5-14-11-13(18)12-15(20-14)21-7-9-23-10-8-21/h7-9,11,16-19H,10,12-15H2,1-4H3,(H,36,41)(H,38,40);6-11H,1-5H3,(H,26,27);11-12H,6-10H2,1-3H3,(H,19,22)
• InChIKey: JOHYNYWMRCQQSR-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 229.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.67
LogP ≤ 5	11.84
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-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]carbamate;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 165010061) is tert-butyl N-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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)NCC#Cc1cc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CCNC(=O)OC(C)(C)C)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-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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 JOHYNYWMRCQQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4.C20H22BF3N2O3.C17H22ClN3O3/c1-20-7-8-24(38-28(40)21-9-11-35-26(17-21)31(32,33)34)19-25(20)22-16-23(6-5-10-36-29(41)43-30(2,3)4)37-27(18-22)39-12-14-42-15-13-39;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;1-17(2,3)24-16(22)19-6-4-5-14-11-13(18)12-15(20-14)21-7-9-23-10-8-21/h7-9,11,16-19H,10,12-15H2,1-4H3,(H,36,41)(H,38,40);6-11H,1-5H3,(H,26,27);11-12H,6-10H2,1-3H3,(H,19,22).

What are the key properties of tert-butyl N-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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 1353.67 g/mol, XLogP of 11.84, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-[3-[4-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]prop-2-ynyl]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 165010061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).