5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide

C18H17BrClF2N3O3S — CID 145388899

About 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 145388899) has the molecular formula C18H17BrClF2N3O3S and a molecular weight of 508.77 g/mol. Its IUPAC name is 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 145388899
• Molecular Formula: C18H17BrClF2N3O3S
• Molecular Weight: 508.77 g/mol
• Exact Mass: 506.98
• IUPAC Name: 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CS(=O)[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2Br)C1
• InChI: InChI=1S/C18H17BrClF2N3O3S/c1-29(27)14-6-7-25(10-14)16-15(19)8-11(9-23-16)17(26)24-12-2-4-13(5-3-12)28-18(20,21)22/h2-5,8-9,14H,6-7,10H2,1H3,(H,24,26)/t14-,29?/m0/s1
• InChIKey: TXPQOQQWIQFSMZ-XKGYJNPMSA-N
• XLogP: 4.22
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.77
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 145388899) is 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide is CS(=O)[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2Br)C1.

What is the InChIKey of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is TXPQOQQWIQFSMZ-XKGYJNPMSA-N. The full InChI is InChI=1S/C18H17BrClF2N3O3S/c1-29(27)14-6-7-25(10-14)16-15(19)8-11(9-23-16)17(26)24-12-2-4-13(5-3-12)28-18(20,21)22/h2-5,8-9,14H,6-7,10H2,1H3,(H,24,26)/t14-,29?/m0/s1.

What are the key properties of 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide?

5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 508.77 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-methylsulfinylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 145388899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).