N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide

C23H26BClF3N3O4 — CID 142402507

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide (PubChem CID 142402507) has the molecular formula C23H26BClF3N3O4 and a molecular weight of 511.74 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
• PubChem CID: 142402507
• Molecular Formula: C23H26BClF3N3O4
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
• SMILES: CC1(C)OB(c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](F)C2)OC1(C)C
• InChI: InChI=1S/C23H26BClF3N3O4/c1-21(2)22(3,4)35-24(34-21)18-11-14(12-29-19(18)31-10-9-15(26)13-31)20(32)30-16-5-7-17(8-6-16)33-23(25,27)28/h5-8,11-12,15H,9-10,13H2,1-4H3,(H,30,32)/t15-/m1/s1
• InChIKey: GQCHKIZLWSDNPP-OAHLLOKOSA-N
• XLogP: 4.35
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide (CID 142402507) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide is CC1(C)OB(c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CC[C@@H](F)C2)OC1(C)C.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?

The InChIKey is GQCHKIZLWSDNPP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26BClF3N3O4/c1-21(2)22(3,4)35-24(34-21)18-11-14(12-29-19(18)31-10-9-15(26)13-31)20(32)30-16-5-7-17(8-6-16)33-23(25,27)28/h5-8,11-12,15H,9-10,13H2,1-4H3,(H,30,32)/t15-/m1/s1.

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide has a molecular weight of 511.74 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142402507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).