1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide

C26H19F2N5O4S — CID 121333925

About 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide

1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide (PubChem CID 121333925) has the molecular formula C26H19F2N5O4S and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide
• PubChem CID: 121333925
• Molecular Formula: C26H19F2N5O4S
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.11
• IUPAC Name: 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide
• SMILES: COc1cc(-c2cc(F)cnc2OC)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ncccn3)ccc12
• InChI: InChI=1S/C26H19F2N5O4S/c1-36-23-13-19(20-11-16(27)14-32-25(20)37-2)22(28)12-21(23)24-18-5-4-17(10-15(18)6-9-29-24)38(34,35)33-26-30-7-3-8-31-26/h3-14H,1-2H3,(H,30,31,33)
• InChIKey: LAPNXRZXBIMGJS-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide?

The IUPAC name of 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide (CID 121333925) is 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide.

What is the SMILES notation for 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide?

The canonical SMILES for 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide is COc1cc(-c2cc(F)cnc2OC)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ncccn3)ccc12.

What is the InChIKey of 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide?

The InChIKey is LAPNXRZXBIMGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O4S/c1-36-23-13-19(20-11-16(27)14-32-25(20)37-2)22(28)12-21(23)24-18-5-4-17(10-15(18)6-9-29-24)38(34,35)33-26-30-7-3-8-31-26/h3-14H,1-2H3,(H,30,31,33).

What are the key properties of 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide?

1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide has a molecular weight of 535.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]-N-pyrimidin-2-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 121333925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).