5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine

C28H20F2N6O2S — CID 58200509

IUPAC5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
SMILESCn1nc(-c2cnc(N)nc2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H20F2N6O2S/c1-35-25(14-23(34-35)19-15-32-28(31)33-16-19)17-10-11-24-18(12-17)13-26(27-21(29)8-5-9-22(27)30)36(24)39(37,38)20-6-3-2-4-7-20/h2-16H,1H3,(H2,31,32,33)
InChIKeyBYIMERHJAHIOHV-UHFFFAOYSA-N
MW542.57 g/mol
LogP5.26
Rot. Bonds5

About 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine

5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine (PubChem CID 58200509) has the molecular formula C28H20F2N6O2S and a molecular weight of 542.57 g/mol. Its IUPAC name is 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
PubChem CID58200509
Molecular FormulaC28H20F2N6O2S
Molecular Weight542.57 g/mol
Exact Mass542.13
IUPAC Name5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
SMILESCn1nc(-c2cnc(N)nc2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H20F2N6O2S/c1-35-25(14-23(34-35)19-15-32-28(31)33-16-19)17-10-11-24-18(12-17)13-26(27-21(29)8-5-9-22(27)30)36(24)39(37,38)20-6-3-2-4-7-20/h2-16H,1H3,(H2,31,32,33)
InChIKeyBYIMERHJAHIOHV-UHFFFAOYSA-N
XLogP5.26
TPSA108.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine (CID 58200509) is 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine is Cn1nc(-c2cnc(N)nc2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is BYIMERHJAHIOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O2S/c1-35-25(14-23(34-35)19-15-32-28(31)33-16-19)17-10-11-24-18(12-17)13-26(27-21(29)8-5-9-22(27)30)36(24)39(37,38)20-6-3-2-4-7-20/h2-16H,1H3,(H2,31,32,33).
What are the key properties of 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine?
5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 542.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(benzenesulfonyl)-2-(2,6-difluorophenyl)indol-5-yl]-1-methylpyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 58200509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).