N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide

C21H20ClF2N5O3 — CID 121474328

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 121474328) has the molecular formula C21H20ClF2N5O3 and a molecular weight of 463.87 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide
• PubChem CID: 121474328
• Molecular Formula: C21H20ClF2N5O3
• Molecular Weight: 463.87 g/mol
• Exact Mass: 463.12
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide
• SMILES: Cc1cn[nH]c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC(C)(O)C1
• InChI: InChI=1S/C21H20ClF2N5O3/c1-12-8-26-28-17(12)16-7-13(9-25-18(16)29-10-20(2,31)11-29)19(30)27-14-3-5-15(6-4-14)32-21(22,23)24/h3-9,31H,10-11H2,1-2H3,(H,26,28)(H,27,30)
• InChIKey: XCNSYBSMYIGSRZ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.87
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 121474328) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide is Cc1cn[nH]c1-c1cc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cnc1N1CC(C)(O)C1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide?

The InChIKey is XCNSYBSMYIGSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O3/c1-12-8-26-28-17(12)16-7-13(9-25-18(16)29-10-20(2,31)11-29)19(30)27-14-3-5-15(6-4-14)32-21(22,23)24/h3-9,31H,10-11H2,1-2H3,(H,26,28)(H,27,30).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 463.87 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-(3-hydroxy-3-methylazetidin-1-yl)-5-(4-methyl-1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121474328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).