N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide

C26H21F5N8O3S — CID 86274782

About N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide

N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 86274782) has the molecular formula C26H21F5N8O3S and a molecular weight of 620.56 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 86274782
• Molecular Formula: C26H21F5N8O3S
• Molecular Weight: 620.56 g/mol
• Exact Mass: 620.14
• IUPAC Name: N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(N)c(NS(=O)(=O)C(F)(F)F)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C26H21F5N8O3S/c1-2-42-15-11-18(27)17(19(28)12-15)13-39-20-6-4-3-5-16(20)21(37-39)24-35-23(32)22(38-43(40,41)26(29,30)31)25(36-24)34-14-7-9-33-10-8-14/h3-12,38H,2,13H2,1H3,(H3,32,33,34,35,36)
• InChIKey: KOBDLRLAAOEDJE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 149.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide (CID 86274782) is N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide is CCOc1cc(F)c(Cn2nc(-c3nc(N)c(NS(=O)(=O)C(F)(F)F)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is KOBDLRLAAOEDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N8O3S/c1-2-42-15-11-18(27)17(19(28)12-15)13-39-20-6-4-3-5-16(20)21(37-39)24-35-23(32)22(38-43(40,41)26(29,30)31)25(36-24)34-14-7-9-33-10-8-14/h3-12,38H,2,13H2,1H3,(H3,32,33,34,35,36).

What are the key properties of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide?

N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 620.56 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 86274782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).