5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide

C25H21ClF2N6O5S — CID 171465916

About 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 171465916) has the molecular formula C25H21ClF2N6O5S and a molecular weight of 591.00 g/mol. Its IUPAC name is 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
• PubChem CID: 171465916
• Molecular Formula: C25H21ClF2N6O5S
• Molecular Weight: 591.00 g/mol
• Exact Mass: 590.10
• IUPAC Name: 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(COc2cnc3c(cnn3C3CCCCO3)c2C#N)c1F
• InChI: InChI=1S/C25H21ClF2N6O5S/c1-37-25-21(8-14(26)10-31-25)40(35,36)33-19-6-5-18(27)17(23(19)28)13-39-20-12-30-24-16(15(20)9-29)11-32-34(24)22-4-2-3-7-38-22/h5-6,8,10-12,22,33H,2-4,7,13H2,1H3
• InChIKey: CNYZEGMYHHTFMK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 141.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.00
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?

The IUPAC name of 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide (CID 171465916) is 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(COc2cnc3c(cnn3C3CCCCO3)c2C#N)c1F.

What is the InChIKey of 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?

The InChIKey is CNYZEGMYHHTFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N6O5S/c1-37-25-21(8-14(26)10-31-25)40(35,36)33-19-6-5-18(27)17(23(19)28)13-39-20-12-30-24-16(15(20)9-29)11-32-34(24)22-4-2-3-7-38-22/h5-6,8,10-12,22,33H,2-4,7,13H2,1H3.

What are the key properties of 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide?

5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 591.00 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3-[[4-cyano-1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 171465916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).