6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide

C25H20F3N5O5S — CID 167610209

About 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide

6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide (PubChem CID 167610209) has the molecular formula C25H20F3N5O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide
• PubChem CID: 167610209
• Molecular Formula: C25H20F3N5O5S
• Molecular Weight: 559.53 g/mol
• Exact Mass: 559.11
• IUPAC Name: 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide
• SMILES: COc1ncc(F)cc1S(=O)(=O)Cc1ccc(C#N)c(-c2ccc3c(C(=O)NCCCO)[nH]nc3c2F)c1F
• InChI: InChI=1S/C25H20F3N5O5S/c1-38-25-18(9-15(26)11-31-25)39(36,37)12-14-4-3-13(10-29)19(20(14)27)16-5-6-17-22(21(16)28)32-33-23(17)24(35)30-7-2-8-34/h3-6,9,11,34H,2,7-8,12H2,1H3,(H,30,35)(H,32,33)
• InChIKey: KXYOQFJGGJRNEU-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 158.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide?

The IUPAC name of 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide (CID 167610209) is 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide.

What is the SMILES notation for 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide?

The canonical SMILES for 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide is COc1ncc(F)cc1S(=O)(=O)Cc1ccc(C#N)c(-c2ccc3c(C(=O)NCCCO)[nH]nc3c2F)c1F.

What is the InChIKey of 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide?

The InChIKey is KXYOQFJGGJRNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O5S/c1-38-25-18(9-15(26)11-31-25)39(36,37)12-14-4-3-13(10-29)19(20(14)27)16-5-6-17-22(21(16)28)32-33-23(17)24(35)30-7-2-8-34/h3-6,9,11,34H,2,7-8,12H2,1H3,(H,30,35)(H,32,33).

What are the key properties of 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide?

6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide has a molecular weight of 559.53 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-cyano-2-fluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)sulfonylmethyl]phenyl]-7-fluoro-N-(3-hydroxypropyl)-2H-indazole-3-carboxamide is sourced from PubChem (CID 167610209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).