2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide

C20H21F2N5O3S — CID 66730616

IUPAC2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C(C)C)nc1
InChIInChI=1S/C20H21F2N5O3S/c1-11(2)26-31(28,29)14-9-24-19(25-10-14)18-16(8-23)15-6-5-13(30-20(21)22)7-17(15)27(18)12(3)4/h5-7,9-12,20,26H,1-4H3
InChIKeyKIDRSUSOMGIZDL-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.84
Rot. Bonds7

About 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide

2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide (PubChem CID 66730616) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide
PubChem CID66730616
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C(C)C)nc1
InChIInChI=1S/C20H21F2N5O3S/c1-11(2)26-31(28,29)14-9-24-19(25-10-14)18-16(8-23)15-6-5-13(30-20(21)22)7-17(15)27(18)12(3)4/h5-7,9-12,20,26H,1-4H3
InChIKeyKIDRSUSOMGIZDL-UHFFFAOYSA-N
XLogP3.84
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide?
The IUPAC name of 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide (CID 66730616) is 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide.
What is the SMILES notation for 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide?
The canonical SMILES for 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide is CC(C)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C(C)C)nc1.
What is the InChIKey of 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide?
The InChIKey is KIDRSUSOMGIZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-11(2)26-31(28,29)14-9-24-19(25-10-14)18-16(8-23)15-6-5-13(30-20(21)22)7-17(15)27(18)12(3)4/h5-7,9-12,20,26H,1-4H3.
What are the key properties of 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide?
2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide has a molecular weight of 449.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-(difluoromethoxy)-1-propan-2-ylindol-2-yl]-N-propan-2-ylpyrimidine-5-sulfonamide is sourced from PubChem (CID 66730616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).