2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide

C21H20F3N5O3S — CID 70369728

About 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide

2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide (PubChem CID 70369728) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide.

Molecular Properties

• Compound Name: 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide
• PubChem CID: 70369728
• Molecular Formula: C21H20F3N5O3S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.12
• IUPAC Name: 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide
• SMILES: C[C@@H](CF)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1
• InChI: InChI=1S/C21H20F3N5O3S/c1-12(8-22)28-33(30,31)15-10-26-20(27-11-15)19-17(9-25)16-6-5-14(32-21(23)24)7-18(16)29(19)13-3-2-4-13/h5-7,10-13,21,28H,2-4,8H2,1H3/t12-/m0/s1
• InChIKey: KMLWWMHPEMTIRO-LBPRGKRZSA-N
• XLogP: 3.93
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide?

The IUPAC name of 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide (CID 70369728) is 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide.

What is the SMILES notation for 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide?

The canonical SMILES for 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide is C[C@@H](CF)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1.

What is the InChIKey of 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide?

The InChIKey is KMLWWMHPEMTIRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-12(8-22)28-33(30,31)15-10-26-20(27-11-15)19-17(9-25)16-6-5-14(32-21(23)24)7-18(16)29(19)13-3-2-4-13/h5-7,10-13,21,28H,2-4,8H2,1H3/t12-/m0/s1.

What are the key properties of 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide?

2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide has a molecular weight of 479.48 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide is sourced from PubChem (CID 70369728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).