methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate

C22H15ClF3N3O5S — CID 167568213

About methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate

methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate (PubChem CID 167568213) has the molecular formula C22H15ClF3N3O5S and a molecular weight of 525.89 g/mol. Its IUPAC name is methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate
• PubChem CID: 167568213
• Molecular Formula: C22H15ClF3N3O5S
• Molecular Weight: 525.89 g/mol
• Exact Mass: 525.04
• IUPAC Name: methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate
• SMILES: COC(=O)c1[nH]nc2c(F)c(-c3c(F)ccc(CS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
• InChI: InChI=1S/C22H15ClF3N3O5S/c1-33-21-15(7-11(23)8-27-21)35(31,32)9-10-3-6-14(24)16(17(10)25)12-4-5-13-19(18(12)26)28-29-20(13)22(30)34-2/h3-8H,9H2,1-2H3,(H,28,29)
• InChIKey: FOFARQOZENLGJV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.89
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate?

The IUPAC name of methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate (CID 167568213) is methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate.

What is the SMILES notation for methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate?

The canonical SMILES for methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate is COC(=O)c1[nH]nc2c(F)c(-c3c(F)ccc(CS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12.

What is the InChIKey of methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate?

The InChIKey is FOFARQOZENLGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O5S/c1-33-21-15(7-11(23)8-27-21)35(31,32)9-10-3-6-14(24)16(17(10)25)12-4-5-13-19(18(12)26)28-29-20(13)22(30)34-2/h3-8H,9H2,1-2H3,(H,28,29).

What are the key properties of methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate?

methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate has a molecular weight of 525.89 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylmethyl]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxylate is sourced from PubChem (CID 167568213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).