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

C23H22F4N4O2S — CID 66730917

IUPAC6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C23H22F4N4O2S/c1-3-14-9-21-17(10-19(14)24)18(11-28)22(31(21)15-5-4-6-15)20-8-7-16(12-29-20)34(32,33)30-13(2)23(25,26)27/h7-10,12-13,15,30H,3-6H2,1-2H3/t13-/m0/s1
InChIKeySKWHXXFZQQOZBN-ZDUSSCGKSA-N
MW494.51 g/mol
LogP5.23
Rot. Bonds6

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

6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66730917) has the molecular formula C23H22F4N4O2S and a molecular weight of 494.51 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66730917
Molecular FormulaC23H22F4N4O2S
Molecular Weight494.51 g/mol
Exact Mass494.14
IUPAC Name6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1
InChIInChI=1S/C23H22F4N4O2S/c1-3-14-9-21-17(10-19(14)24)18(11-28)22(31(21)15-5-4-6-15)20-8-7-16(12-29-20)34(32,33)30-13(2)23(25,26)27/h7-10,12-13,15,30H,3-6H2,1-2H3/t13-/m0/s1
InChIKeySKWHXXFZQQOZBN-ZDUSSCGKSA-N
XLogP5.23
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66730917) is 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCC1.
What is the InChIKey of 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is SKWHXXFZQQOZBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22F4N4O2S/c1-3-14-9-21-17(10-19(14)24)18(11-28)22(31(21)15-5-4-6-15)20-8-7-16(12-29-20)34(32,33)30-13(2)23(25,26)27/h7-10,12-13,15,30H,3-6H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 494.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-1-cyclobutyl-6-ethyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66730917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).