6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C20H17ClF3N5O2S — CID 66735075

IUPAC6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-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)c3ncc(Cl)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C20H17ClF3N5O2S/c1-11(20(22,23)24)28-32(30,31)14-5-6-16(26-10-14)19-15(8-25)18-17(7-12(21)9-27-18)29(19)13-3-2-4-13/h5-7,9-11,13,28H,2-4H2,1H3/t11-/m0/s1
InChIKeyCIZXRGAJKIZRSL-NSHDSACASA-N
MW483.90 g/mol
LogP4.58
Rot. Bonds5

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

6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735075) has the molecular formula C20H17ClF3N5O2S and a molecular weight of 483.90 g/mol. Its IUPAC name is 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735075
Molecular FormulaC20H17ClF3N5O2S
Molecular Weight483.90 g/mol
Exact Mass483.07
IUPAC Name6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-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)c3ncc(Cl)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C20H17ClF3N5O2S/c1-11(20(22,23)24)28-32(30,31)14-5-6-16(26-10-14)19-15(8-25)18-17(7-12(21)9-27-18)29(19)13-3-2-4-13/h5-7,9-11,13,28H,2-4H2,1H3/t11-/m0/s1
InChIKeyCIZXRGAJKIZRSL-NSHDSACASA-N
XLogP4.58
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-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-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66735075) is 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-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)c3ncc(Cl)cc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is CIZXRGAJKIZRSL-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClF3N5O2S/c1-11(20(22,23)24)28-32(30,31)14-5-6-16(26-10-14)19-15(8-25)18-17(7-12(21)9-27-18)29(19)13-3-2-4-13/h5-7,9-11,13,28H,2-4H2,1H3/t11-/m0/s1.
What are the key properties of 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 483.90 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-cyano-1-cyclobutylpyrrolo[3,2-b]pyridin-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).