N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide

C26H20ClF5N4O2S — CID 176708484

About N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide

N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide (PubChem CID 176708484) has the molecular formula C26H20ClF5N4O2S and a molecular weight of 582.98 g/mol. Its IUPAC name is N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 176708484
• Molecular Formula: C26H20ClF5N4O2S
• Molecular Weight: 582.98 g/mol
• Exact Mass: 582.09
• IUPAC Name: N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide
• SMILES: CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ncc(C(F)(F)F)cc3OCc3cc(F)cc(F)c3)n(C)c2)c1
• InChI: InChI=1S/C26H20ClF5N4O2S/c1-36-12-15(25(37)34-20-7-17(27)8-21(10-20)35-39-2)5-22(36)24-23(6-16(11-33-24)26(30,31)32)38-13-14-3-18(28)9-19(29)4-14/h3-12,35H,13H2,1-2H3,(H,34,37)
• InChIKey: YETCSCQIKZRGKB-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.98
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide (CID 176708484) is N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide is CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ncc(C(F)(F)F)cc3OCc3cc(F)cc(F)c3)n(C)c2)c1.

What is the InChIKey of N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide?

The InChIKey is YETCSCQIKZRGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF5N4O2S/c1-36-12-15(25(37)34-20-7-17(27)8-21(10-20)35-39-2)5-22(36)24-23(6-16(11-33-24)26(30,31)32)38-13-14-3-18(28)9-19(29)4-14/h3-12,35H,13H2,1-2H3,(H,34,37).

What are the key properties of N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide?

N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 582.98 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 176708484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).