N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide

C28H25F3N8O3S — CID 171459586

About N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide

N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 171459586) has the molecular formula C28H25F3N8O3S and a molecular weight of 610.62 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
• PubChem CID: 171459586
• Molecular Formula: C28H25F3N8O3S
• Molecular Weight: 610.62 g/mol
• Exact Mass: 610.17
• IUPAC Name: N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide
• SMILES: Cc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4ncc5c4CN(CCO)CC5)nc23)c1F
• InChI: InChI=1S/C28H25F3N8O3S/c1-16-18(29)3-2-4-23(16)43(41,42)37-20-6-5-19(30)26(25(20)31)36-28-27-21(32-15-33-28)7-8-24(35-27)39-22-14-38(11-12-40)10-9-17(22)13-34-39/h2-8,13,15,37,40H,9-12,14H2,1H3,(H,32,33,36)
• InChIKey: NJUWNBORAYJONJ-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 138.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide (CID 171459586) is N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide is Cc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4ncc5c4CN(CCO)CC5)nc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?

The InChIKey is NJUWNBORAYJONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O3S/c1-16-18(29)3-2-4-23(16)43(41,42)37-20-6-5-19(30)26(25(20)31)36-28-27-21(32-15-33-28)7-8-24(35-27)39-22-14-38(11-12-40)10-9-17(22)13-34-39/h2-8,13,15,37,40H,9-12,14H2,1H3,(H,32,33,36).

What are the key properties of N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide?

N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 610.62 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[[6-[6-(2-hydroxyethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 171459586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).