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

C26H25F5N8O3S — CID 86567941

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

N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 86567941) has the molecular formula C26H25F5N8O3S and a molecular weight of 624.60 g/mol. Its IUPAC name is N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 86567941
• Molecular Formula: C26H25F5N8O3S
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.17
• IUPAC Name: N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-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)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C26H25F5N8O3S/c1-3-42-16-10-18(27)17(19(28)11-16)12-39-22(14-4-5-14)13(2)20(37-39)24-35-23(32)21(38-43(40,41)26(29,30)31)25(36-24)34-15-6-8-33-9-7-15/h6-11,14,38H,3-5,12H2,1-2H3,(H3,32,33,34,35,36)
• InChIKey: ZGCHCZZUNAMBFV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 149.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide (CID 86567941) is N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide.

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

The canonical SMILES for N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-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)c(C)c2C2CC2)c(F)c1.

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

The InChIKey is ZGCHCZZUNAMBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N8O3S/c1-3-42-16-10-18(27)17(19(28)11-16)12-39-22(14-4-5-14)13(2)20(37-39)24-35-23(32)21(38-43(40,41)26(29,30)31)25(36-24)34-15-6-8-33-9-7-15/h6-11,14,38H,3-5,12H2,1-2H3,(H3,32,33,34,35,36).

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

N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 624.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 86567941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).