N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide

C27H22ClF3N6O3S — CID 163215253

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide (PubChem CID 163215253) has the molecular formula C27H22ClF3N6O3S and a molecular weight of 603.03 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide
• PubChem CID: 163215253
• Molecular Formula: C27H22ClF3N6O3S
• Molecular Weight: 603.03 g/mol
• Exact Mass: 602.11
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide
• SMILES: CS(=O)(=O)Cc1cccc(Nc2n[nH]c3cc(-c4cnn(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)ccc23)c1
• InChI: InChI=1S/C27H22ClF3N6O3S/c1-41(39,40)15-16-3-2-4-19(9-16)34-26-21-7-5-17(10-24(21)35-36-26)18-12-32-37(13-18)14-25(38)33-20-6-8-23(28)22(11-20)27(29,30)31/h2-13H,14-15H2,1H3,(H,33,38)(H2,34,35,36)
• InChIKey: OVAYZGSDSVWVAV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.03
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide (CID 163215253) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide is CS(=O)(=O)Cc1cccc(Nc2n[nH]c3cc(-c4cnn(CC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)ccc23)c1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide?

The InChIKey is OVAYZGSDSVWVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O3S/c1-41(39,40)15-16-3-2-4-19(9-16)34-26-21-7-5-17(10-24(21)35-36-26)18-12-32-37(13-18)14-25(38)33-20-6-8-23(28)22(11-20)27(29,30)31/h2-13H,14-15H2,1H3,(H,33,38)(H2,34,35,36).

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide has a molecular weight of 603.03 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[3-[3-(methylsulfonylmethyl)anilino]-1H-indazol-6-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 163215253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).