6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C28H23F3N6O2S — CID 66735372

IUPAC6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)Cc4ccccc4)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C28H23F3N6O2S/c1-18(28(29,30)31)35-40(38,39)22-11-12-25(33-16-22)26-24(14-32)23-13-21(36(2)17-19-7-4-3-5-8-19)15-34-27(23)37(26)20-9-6-10-20/h3-13,15-16,18,35H,17H2,1-2H3/t18-/m0/s1
InChIKeyKZVDHWPZCGBLNW-SFHVURJKSA-N
MW564.59 g/mol
LogP5.25
Rot. Bonds8

About 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735372) has the molecular formula C28H23F3N6O2S and a molecular weight of 564.59 g/mol. Its IUPAC name is 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735372
Molecular FormulaC28H23F3N6O2S
Molecular Weight564.59 g/mol
Exact Mass564.16
IUPAC Name6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)Cc4ccccc4)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C28H23F3N6O2S/c1-18(28(29,30)31)35-40(38,39)22-11-12-25(33-16-22)26-24(14-32)23-13-21(36(2)17-19-7-4-3-5-8-19)15-34-27(23)37(26)20-9-6-10-20/h3-13,15-16,18,35H,17H2,1-2H3/t18-/m0/s1
InChIKeyKZVDHWPZCGBLNW-SFHVURJKSA-N
XLogP5.25
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66735372) is 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)Cc4ccccc4)cnc3n2C2=CC=C2)nc1)C(F)(F)F.
What is the InChIKey of 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is KZVDHWPZCGBLNW-SFHVURJKSA-N. The full InChI is InChI=1S/C28H23F3N6O2S/c1-18(28(29,30)31)35-40(38,39)22-11-12-25(33-16-22)26-24(14-32)23-13-21(36(2)17-19-7-4-3-5-8-19)15-34-27(23)37(26)20-9-6-10-20/h3-13,15-16,18,35H,17H2,1-2H3/t18-/m0/s1.
What are the key properties of 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 564.59 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[benzyl(methyl)amino]-3-cyano-1-(cyclobutadienyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).