N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C35H41BF3N5O4 — CID 174111277

About N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 174111277) has the molecular formula C35H41BF3N5O4 and a molecular weight of 663.55 g/mol. Its IUPAC name is N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 174111277
• Molecular Formula: C35H41BF3N5O4
• Molecular Weight: 663.55 g/mol
• Exact Mass: 663.32
• IUPAC Name: N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C(C)c2cc(C#CCN(C)C)nc(N3CCOCC3)c2)O1
• InChI: InChI=1S/C35H41BF3N5O4/c1-23-10-11-28(42-32(45)25-12-13-40-30(20-25)35(37,38)39)22-29(23)36-47-33(3,4)34(5,48-36)24(2)26-19-27(9-8-14-43(6)7)41-31(21-26)44-15-17-46-18-16-44/h10-13,19-22,24H,14-18H2,1-7H3,(H,42,45)
• InChIKey: SOAXYUZFEBWAAD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 174111277) is N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C(C)c2cc(C#CCN(C)C)nc(N3CCOCC3)c2)O1.

What is the InChIKey of N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is SOAXYUZFEBWAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BF3N5O4/c1-23-10-11-28(42-32(45)25-12-13-40-30(20-25)35(37,38)39)22-29(23)36-47-33(3,4)34(5,48-36)24(2)26-19-27(9-8-14-43(6)7)41-31(21-26)44-15-17-46-18-16-44/h10-13,19-22,24H,14-18H2,1-7H3,(H,42,45).

What are the key properties of N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 663.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[1-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 174111277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).