2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide

C27H31BFN3O3 — CID 169024567

About 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide

2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 169024567) has the molecular formula C27H31BFN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 169024567
• Molecular Formula: C27H31BFN3O3
• Molecular Weight: 475.37 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
• SMILES: Cc1ncc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C27H31BFN3O3/c1-17-22(18-9-8-10-20(13-18)28-34-26(4,5)27(6,7)35-28)15-21(16-31-17)32-24(33)19-11-12-30-23(14-19)25(2,3)29/h8-16H,1-7H3,(H,32,33)
• InChIKey: OLRSPKMAMUZIMH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide (CID 169024567) is 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)F)c2)cc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?

The InChIKey is OLRSPKMAMUZIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BFN3O3/c1-17-22(18-9-8-10-20(13-18)28-34-26(4,5)27(6,7)35-28)15-21(16-31-17)32-24(33)19-11-12-30-23(14-19)25(2,3)29/h8-16H,1-7H3,(H,32,33).

What are the key properties of 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?

2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 475.37 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 169024567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).