6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

C22H18F3N5O2S — CID 77182077

IUPAC6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2C1=CC=C1
InChIInChI=1S/C22H18F3N5O2S/c1-3-14-9-17-18(10-26)20(30(15-5-4-6-15)21(17)28-11-14)19-8-7-16(12-27-19)33(31,32)29-13(2)22(23,24)25/h4-9,11-13,29H,3H2,1-2H3
InChIKeyDSUYEKIJXAVHBG-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.17
Rot. Bonds6

About 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide

6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77182077) has the molecular formula C22H18F3N5O2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
PubChem CID77182077
Molecular FormulaC22H18F3N5O2S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC Name6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2C1=CC=C1
InChIInChI=1S/C22H18F3N5O2S/c1-3-14-9-17-18(10-26)20(30(15-5-4-6-15)21(17)28-11-14)19-8-7-16(12-27-19)33(31,32)29-13(2)22(23,24)25/h4-9,11-13,29H,3H2,1-2H3
InChIKeyDSUYEKIJXAVHBG-UHFFFAOYSA-N
XLogP4.17
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide with MolForge

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Related Compounds

6-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66734472
6-[3-cyano-5-ethyl-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77182080
6-[3-cyano-1-(cyclobutadienyl)-5-(difluoromethoxy)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77181951
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-(cyclobutadienyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66976676
4-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,3-difluoropropan-2-yl)benzenesulfonamide
CID 66976860
6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 66735095
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-(2-methylpropyl)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 77181999
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
2-[3,5-dicyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
CID 66735104

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The IUPAC name of 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) is 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is CCc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)cn1)n2C1=CC=C1.
What is the InChIKey of 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The InChIKey is DSUYEKIJXAVHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2S/c1-3-14-9-17-18(10-26)20(30(15-5-4-6-15)21(17)28-11-14)19-8-7-16(12-27-19)33(31,32)29-13(2)22(23,24)25/h4-9,11-13,29H,3H2,1-2H3.
What are the key properties of 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 473.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-1-(cyclobutadienyl)-5-ethylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77182077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).