2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine

C25H18F4N6O2S — CID 53468008

IUPAC2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1cccc(-c2c(N)nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(F)ccc43)nc2N)c1
InChIInChI=1S/C25H18F4N6O2S/c1-38(36,37)14-4-2-3-12(9-14)21-23(30)32-25(33-24(21)31)35-20-8-5-13(26)10-16(20)19(34-35)11-15-17(27)6-7-18(28)22(15)29/h2-10H,11H2,1H3,(H4,30,31,32,33)
InChIKeyIJFQJMWVFIYKIN-UHFFFAOYSA-N
MW542.52 g/mol
LogP4.20
Rot. Bonds5

About 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine

2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine (PubChem CID 53468008) has the molecular formula C25H18F4N6O2S and a molecular weight of 542.52 g/mol. Its IUPAC name is 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine
PubChem CID53468008
Molecular FormulaC25H18F4N6O2S
Molecular Weight542.52 g/mol
Exact Mass542.11
IUPAC Name2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1cccc(-c2c(N)nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(F)ccc43)nc2N)c1
InChIInChI=1S/C25H18F4N6O2S/c1-38(36,37)14-4-2-3-12(9-14)21-23(30)32-25(33-24(21)31)35-20-8-5-13(26)10-16(20)19(34-35)11-15-17(27)6-7-18(28)22(15)29/h2-10H,11H2,1H3,(H4,30,31,32,33)
InChIKeyIJFQJMWVFIYKIN-UHFFFAOYSA-N
XLogP4.20
TPSA129.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine (CID 53468008) is 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine is CS(=O)(=O)c1cccc(-c2c(N)nc(-n3nc(Cc4c(F)ccc(F)c4F)c4cc(F)ccc43)nc2N)c1.
What is the InChIKey of 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The InChIKey is IJFQJMWVFIYKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N6O2S/c1-38(36,37)14-4-2-3-12(9-14)21-23(30)32-25(33-24(21)31)35-20-8-5-13(26)10-16(20)19(34-35)11-15-17(27)6-7-18(28)22(15)29/h2-10H,11H2,1H3,(H4,30,31,32,33).
What are the key properties of 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine?
2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine has a molecular weight of 542.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-5-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 53468008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).