1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

C20H15F4N5O3S — CID 71057264

IUPAC1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCc1cc2c(F)c(Oc3ccnc(Nc4cccc(NS(=O)(=O)C(F)(F)F)c4)n3)ccc2[nH]1
InChIInChI=1S/C20H15F4N5O3S/c1-11-9-14-15(26-11)5-6-16(18(14)21)32-17-7-8-25-19(28-17)27-12-3-2-4-13(10-12)29-33(30,31)20(22,23)24/h2-10,26,29H,1H3,(H,25,27,28)
InChIKeyGIPMZKUMKZCGKM-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.20
Rot. Bonds6

About 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 71057264) has the molecular formula C20H15F4N5O3S and a molecular weight of 481.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID71057264
Molecular FormulaC20H15F4N5O3S
Molecular Weight481.43 g/mol
Exact Mass481.08
IUPAC Name1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCc1cc2c(F)c(Oc3ccnc(Nc4cccc(NS(=O)(=O)C(F)(F)F)c4)n3)ccc2[nH]1
InChIInChI=1S/C20H15F4N5O3S/c1-11-9-14-15(26-11)5-6-16(18(14)21)32-17-7-8-25-19(28-17)27-12-3-2-4-13(10-12)29-33(30,31)20(22,23)24/h2-10,26,29H,1H3,(H,25,27,28)
InChIKeyGIPMZKUMKZCGKM-UHFFFAOYSA-N
XLogP5.20
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 71057264) is 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide is Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(NS(=O)(=O)C(F)(F)F)c4)n3)ccc2[nH]1.
What is the InChIKey of 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is GIPMZKUMKZCGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O3S/c1-11-9-14-15(26-11)5-6-16(18(14)21)32-17-7-8-25-19(28-17)27-12-3-2-4-13(10-12)29-33(30,31)20(22,23)24/h2-10,26,29H,1H3,(H,25,27,28).
What are the key properties of 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 481.43 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-[[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 71057264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).