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

C21H20F3N5O3S — CID 70369728

IUPAC2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide
SMILESC[C@@H](CF)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1
InChIInChI=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
InChIKeyKMLWWMHPEMTIRO-LBPRGKRZSA-N
MW479.48 g/mol
LogP3.93
Rot. Bonds8

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 Name2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide
PubChem CID70369728
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name2-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-[(2S)-1-fluoropropan-2-yl]pyrimidine-5-sulfonamide
SMILESC[C@@H](CF)NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1
InChIInChI=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
InChIKeyKMLWWMHPEMTIRO-LBPRGKRZSA-N
XLogP3.93
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).