3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide

C28H28F2N8O2S — CID 118065042

IUPAC3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide
SMILESCNC(Cn1cc(-c2c[nH]c3cc(F)ccc23)cn1)CS(=O)(=O)NCCn1cc(-c2c[nH]c3cc(F)ccc23)cn1
InChIInChI=1S/C28H28F2N8O2S/c1-31-22(16-38-15-19(11-35-38)26-13-33-28-9-21(30)3-5-24(26)28)17-41(39,40)36-6-7-37-14-18(10-34-37)25-12-32-27-8-20(29)2-4-23(25)27/h2-5,8-15,22,31-33,36H,6-7,16-17H2,1H3
InChIKeyCZMSHNGLQPJEBO-UHFFFAOYSA-N
MW578.65 g/mol
LogP3.86
Rot. Bonds11

About 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide

3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide (PubChem CID 118065042) has the molecular formula C28H28F2N8O2S and a molecular weight of 578.65 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide.

Molecular Properties

Compound Name3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide
PubChem CID118065042
Molecular FormulaC28H28F2N8O2S
Molecular Weight578.65 g/mol
Exact Mass578.20
IUPAC Name3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide
SMILESCNC(Cn1cc(-c2c[nH]c3cc(F)ccc23)cn1)CS(=O)(=O)NCCn1cc(-c2c[nH]c3cc(F)ccc23)cn1
InChIInChI=1S/C28H28F2N8O2S/c1-31-22(16-38-15-19(11-35-38)26-13-33-28-9-21(30)3-5-24(26)28)17-41(39,40)36-6-7-37-14-18(10-34-37)25-12-32-27-8-20(29)2-4-23(25)27/h2-5,8-15,22,31-33,36H,6-7,16-17H2,1H3
InChIKeyCZMSHNGLQPJEBO-UHFFFAOYSA-N
XLogP3.86
TPSA125.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide?
The IUPAC name of 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide (CID 118065042) is 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide.
What is the SMILES notation for 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide?
The canonical SMILES for 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide is CNC(Cn1cc(-c2c[nH]c3cc(F)ccc23)cn1)CS(=O)(=O)NCCn1cc(-c2c[nH]c3cc(F)ccc23)cn1.
What is the InChIKey of 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide?
The InChIKey is CZMSHNGLQPJEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2S/c1-31-22(16-38-15-19(11-35-38)26-13-33-28-9-21(30)3-5-24(26)28)17-41(39,40)36-6-7-37-14-18(10-34-37)25-12-32-27-8-20(29)2-4-23(25)27/h2-5,8-15,22,31-33,36H,6-7,16-17H2,1H3.
What are the key properties of 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide?
3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide has a molecular weight of 578.65 g/mol, XLogP of 3.86, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]-N-[2-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]ethyl]-2-(methylamino)propane-1-sulfonamide is sourced from PubChem (CID 118065042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).