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

C21H16F3N5O3S — CID 77182177

IUPAC6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCOc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)C(F)(F)F)cn3)n(C3=CC=C3)c2n1
InChIInChI=1S/C21H16F3N5O3S/c1-12(21(22,23)24)28-33(30,31)14-6-8-17(26-11-14)19-16(10-25)15-7-9-18(32-2)27-20(15)29(19)13-4-3-5-13/h3-9,11-12,28H,1-2H3
InChIKeyMPHAEQNKCUOOIA-UHFFFAOYSA-N
MW475.45 g/mol
LogP3.62
Rot. Bonds6

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

6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (PubChem CID 77182177) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
PubChem CID77182177
Molecular FormulaC21H16F3N5O3S
Molecular Weight475.45 g/mol
Exact Mass475.09
IUPAC Name6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
SMILESCOc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)C(F)(F)F)cn3)n(C3=CC=C3)c2n1
InChIInChI=1S/C21H16F3N5O3S/c1-12(21(22,23)24)28-33(30,31)14-6-8-17(26-11-14)19-16(10-25)15-7-9-18(32-2)27-20(15)29(19)13-4-3-5-13/h3-9,11-12,28H,1-2H3
InChIKeyMPHAEQNKCUOOIA-UHFFFAOYSA-N
XLogP3.62
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-cyano-N-[(1R)-1-(1-ethyl-6-methoxyimidazo[4,5-c]pyridin-2-yl)ethyl]benzenesulfonamide
CID 24985568
6-cyano-N-[(1R)-1-(1-ethyl-6-methoxyimidazo[4,5-c]pyridin-2-yl)ethyl]pyridine-3-sulfonamide
CID 24985569
6-(3-cyano-1-cyclobutyl-5-methoxy-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 46916979
6-[5-cyano-7-cyclobutyl-2-(difluoromethoxy)pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780245
6-[3-cyano-1-(cyclopropylmethyl)-5-methoxy-pyrrolo[2,3-b]pyridin-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780447
6-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780450
6-(5-cyano-7-cyclobutyl-2-methoxy-pyrrolo[2,3-d]pyrimidin-6-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49783093
6-(3-cyano-1-cyclobutyl-6-methoxy-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49783095
6-(3-cyano-1-cyclobutyl-5-ethyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49784852
2-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]-N-isopropyl-pyrimidine-5-sulfonamide
CID 66730724
6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-yl-indol-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66733285
6-(3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 66734646

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide (CID 77182177) is 6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[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)-6-methoxypyrrolo[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)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is COc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)C(F)(F)F)cn3)n(C3=CC=C3)c2n1.
What is the InChIKey of 6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
The InChIKey is MPHAEQNKCUOOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-12(21(22,23)24)28-33(30,31)14-6-8-17(26-11-14)19-16(10-25)15-7-9-18(32-2)27-20(15)29(19)13-4-3-5-13/h3-9,11-12,28H,1-2H3.
What are the key properties of 6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide?
6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide has a molecular weight of 475.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-1-(cyclobutadienyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 77182177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).