4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C20H19F3N4O2S — CID 66734644

IUPAC4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESCCn1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cc2)c(C#N)c2cc(C)cnc21
InChIInChI=1S/C20H19F3N4O2S/c1-4-27-18(17(10-24)16-9-12(2)11-25-19(16)27)14-5-7-15(8-6-14)30(28,29)26-13(3)20(21,22)23/h5-9,11,13,26H,4H2,1-3H3/t13-/m0/s1
InChIKeyGNTGWVAEFWQEIS-ZDUSSCGKSA-N
MW436.46 g/mol
LogP4.13
Rot. Bonds5

About 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 66734644) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID66734644
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESCCn1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cc2)c(C#N)c2cc(C)cnc21
InChIInChI=1S/C20H19F3N4O2S/c1-4-27-18(17(10-24)16-9-12(2)11-25-19(16)27)14-5-7-15(8-6-14)30(28,29)26-13(3)20(21,22)23/h5-9,11,13,26H,4H2,1-3H3/t13-/m0/s1
InChIKeyGNTGWVAEFWQEIS-ZDUSSCGKSA-N
XLogP4.13
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-cyano-5-methyl-1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77181999
6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66735395
6-(3-cyano-5-methyl-1-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 75293330
4-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 66734475
4-[5-chloro-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
CID 77244744
6-[3-cyano-5-methyl-1-(1,3-thiazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66735028
4-[3-cyano-1-cyclobutyl-5-(difluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 66734929
6-[3-cyano-1-(cyclobutadienyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluorobutan-2-yl)pyridine-3-sulfonamide
CID 77182108
6-[3-cyano-1-(cyclopropylmethyl)-5-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66731032
6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77182077
4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
CID 77181979
4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 66734654

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 66734644) is 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is CCn1c(-c2ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cc2)c(C#N)c2cc(C)cnc21.
What is the InChIKey of 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is GNTGWVAEFWQEIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-4-27-18(17(10-24)16-9-12(2)11-25-19(16)27)14-5-7-15(8-6-14)30(28,29)26-13(3)20(21,22)23/h5-9,11,13,26H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 436.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-1-ethyl-5-methylpyrrolo[2,3-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 66734644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).