6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H20F3N5O2S — CID 66735395

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

6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735395) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• PubChem CID: 66735395
• Molecular Formula: C21H20F3N5O2S
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.13
• IUPAC Name: 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
• SMILES: Cc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2CC1CC1
• InChI: InChI=1S/C21H20F3N5O2S/c1-12-7-16-17(8-25)19(29(11-14-3-4-14)20(16)27-9-12)18-6-5-15(10-26-18)32(30,31)28-13(2)21(22,23)24/h5-7,9-10,13-14,28H,3-4,11H2,1-2H3/t13-/m0/s1
• InChIKey: DLHKDBSPKQOJIL-ZDUSSCGKSA-N
• XLogP: 3.92
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The IUPAC name of 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) is 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

What is the SMILES notation for 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The canonical SMILES for 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cnc2c(c1)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2CC1CC1.

What is the InChIKey of 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

The InChIKey is DLHKDBSPKQOJIL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-12-7-16-17(8-25)19(29(11-14-3-4-14)20(16)27-9-12)18-6-5-15(10-26-18)32(30,31)28-13(2)21(22,23)24/h5-7,9-10,13-14,28H,3-4,11H2,1-2H3/t13-/m0/s1.

What are the key properties of 6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?

6-[3-cyano-1-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 463.49 g/mol, XLogP of 3.92, 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-(cyclopropylmethyl)-5-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).