N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide

C28H23ClF4N4O2S2 — CID 176708517

About N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide

N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide (PubChem CID 176708517) has the molecular formula C28H23ClF4N4O2S2 and a molecular weight of 623.10 g/mol. Its IUPAC name is N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide
• PubChem CID: 176708517
• Molecular Formula: C28H23ClF4N4O2S2
• Molecular Weight: 623.10 g/mol
• Exact Mass: 622.09
• IUPAC Name: N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide
• SMILES: CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ncc(N4CC(F)(F)C4)cc3OCc3cc(F)cc(F)c3)c(C)s2)c1
• InChI: InChI=1S/C28H23ClF4N4O2S2/c1-15-23(10-25(41-15)27(38)35-20-5-17(29)6-21(8-20)36-40-2)26-24(39-12-16-3-18(30)7-19(31)4-16)9-22(11-34-26)37-13-28(32,33)14-37/h3-11,36H,12-14H2,1-2H3,(H,35,38)
• InChIKey: HRTVZSQKCLQOCR-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.10
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide?

The IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide (CID 176708517) is N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide?

The canonical SMILES for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide is CSNc1cc(Cl)cc(NC(=O)c2cc(-c3ncc(N4CC(F)(F)C4)cc3OCc3cc(F)cc(F)c3)c(C)s2)c1.

What is the InChIKey of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide?

The InChIKey is HRTVZSQKCLQOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF4N4O2S2/c1-15-23(10-25(41-15)27(38)35-20-5-17(29)6-21(8-20)36-40-2)26-24(39-12-16-3-18(30)7-19(31)4-16)9-22(11-34-26)37-13-28(32,33)14-37/h3-11,36H,12-14H2,1-2H3,(H,35,38).

What are the key properties of N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide?

N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide has a molecular weight of 623.10 g/mol, XLogP of 8.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 176708517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).