6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C20H15F3N6O2S2 — CID 77182843

IUPAC6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCc1cnc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)C(F)(F)F)cn3)n(-c3nccs3)c2c1
InChIInChI=1S/C20H15F3N6O2S2/c1-11-7-16-17(27-9-11)14(8-24)18(29(16)19-25-5-6-32-19)15-4-3-13(10-26-15)33(30,31)28-12(2)20(21,22)23/h3-7,9-10,12,28H,1-2H3
InChIKeyKVMRBPMNGUWVCR-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.95
Rot. Bonds5

About 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77182843) has the molecular formula C20H15F3N6O2S2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
PubChem CID77182843
Molecular FormulaC20H15F3N6O2S2
Molecular Weight492.51 g/mol
Exact Mass492.07
IUPAC Name6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCc1cnc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)C(F)(F)F)cn3)n(-c3nccs3)c2c1
InChIInChI=1S/C20H15F3N6O2S2/c1-11-7-16-17(27-9-11)14(8-24)18(29(16)19-25-5-6-32-19)15-4-3-13(10-26-15)33(30,31)28-12(2)20(21,22)23/h3-7,9-10,12,28H,1-2H3
InChIKeyKVMRBPMNGUWVCR-UHFFFAOYSA-N
XLogP3.95
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57433668
6-(3-cyano-6-ethyl-5-fluoro-1-thiazol-2-yl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66731241
6-(3-cyano-5-fluoro-6-methyl-1-thiazol-4-yl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66733009
6-(3-cyano-5-fluoro-6-methyl-1-thiazol-2-yl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66733624
6-(3-cyano-5-fluoro-6-methyl-1-thiazol-5-yl-indol-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66733643
4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138607166
4-fluoro-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607217
N-[5-(2-amino-4-methylthieno[2,3-d]pyrimidin-6-yl)-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 141471209
6-[[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134456035
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 155927474
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 155927628
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
CID 155927924

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77182843) is 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is Cc1cnc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)C(F)(F)F)cn3)n(-c3nccs3)c2c1.
What is the InChIKey of 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The InChIKey is KVMRBPMNGUWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2S2/c1-11-7-16-17(27-9-11)14(8-24)18(29(16)19-25-5-6-32-19)15-4-3-13(10-26-15)33(30,31)28-12(2)20(21,22)23/h3-7,9-10,12,28H,1-2H3.
What are the key properties of 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 492.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-6-methyl-1-(1,3-thiazol-2-yl)pyrrolo[3,2-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77182843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).