6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H16F3N5O2S — CID 66735095

IUPAC6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1=CC=C1
InChIInChI=1S/C21H16F3N5O2S/c1-12-8-19-17(11-26-12)16(9-25)20(29(19)14-4-3-5-14)18-7-6-15(10-27-18)32(30,31)28-13(2)21(22,23)24/h3-8,10-11,13,28H,1-2H3/t13-/m0/s1
InChIKeyPZZPHYYHFORPPH-ZDUSSCGKSA-N
MW459.45 g/mol
LogP3.92
Rot. Bonds5

About 6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735095) has the molecular formula C21H16F3N5O2S and a molecular weight of 459.45 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735095
Molecular FormulaC21H16F3N5O2S
Molecular Weight459.45 g/mol
Exact Mass459.10
IUPAC Name6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1=CC=C1
InChIInChI=1S/C21H16F3N5O2S/c1-12-8-19-17(11-26-12)16(9-25)20(29(19)14-4-3-5-14)18-7-6-15(10-27-18)32(30,31)28-13(2)21(22,23)24/h3-8,10-11,13,28H,1-2H3/t13-/m0/s1
InChIKeyPZZPHYYHFORPPH-ZDUSSCGKSA-N
XLogP3.92
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 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) is 6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cc2c(cn1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1=CC=C1.
What is the InChIKey of 6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is PZZPHYYHFORPPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F3N5O2S/c1-12-8-19-17(11-26-12)16(9-25)20(29(19)14-4-3-5-14)18-7-6-15(10-27-18)32(30,31)28-13(2)21(22,23)24/h3-8,10-11,13,28H,1-2H3/t13-/m0/s1.
What are the key properties of 6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 459.45 g/mol, XLogP of 3.92, 5 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)-6-methylpyrrolo[3,2-c]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).