6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C21H17ClF4N4O2S — CID 66733372

IUPAC6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(Cl)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H17ClF4N4O2S/c1-11(21(24,25)26)29-33(31,32)13-5-6-18(28-10-13)20-15(9-27)14-7-17(23)16(22)8-19(14)30(20)12-3-2-4-12/h5-8,10-12,29H,2-4H2,1H3/t11-/m0/s1
InChIKeyPHEKODZUYSUIOY-NSHDSACASA-N
MW500.91 g/mol
LogP5.32
Rot. Bonds5

About 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66733372) has the molecular formula C21H17ClF4N4O2S and a molecular weight of 500.91 g/mol. Its IUPAC name is 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66733372
Molecular FormulaC21H17ClF4N4O2S
Molecular Weight500.91 g/mol
Exact Mass500.07
IUPAC Name6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(Cl)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H17ClF4N4O2S/c1-11(21(24,25)26)29-33(31,32)13-5-6-18(28-10-13)20-15(9-27)14-7-17(23)16(22)8-19(14)30(20)12-3-2-4-12/h5-8,10-12,29H,2-4H2,1H3/t11-/m0/s1
InChIKeyPHEKODZUYSUIOY-NSHDSACASA-N
XLogP5.32
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66733372) is 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-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-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-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(F)c(Cl)cc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is PHEKODZUYSUIOY-NSHDSACASA-N. The full InChI is InChI=1S/C21H17ClF4N4O2S/c1-11(21(24,25)26)29-33(31,32)13-5-6-18(28-10-13)20-15(9-27)14-7-17(23)16(22)8-19(14)30(20)12-3-2-4-12/h5-8,10-12,29H,2-4H2,1H3/t11-/m0/s1.
What are the key properties of 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 500.91 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-cyano-1-cyclobutyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66733372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).