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

C24H22F4N4O2S — CID 66731397

IUPAC6-(3-cyano-1-cyclobutyl-6-cyclopropyl-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(C4CC4)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C24H22F4N4O2S/c1-13(24(26,27)28)31-35(33,34)16-7-8-21(30-12-16)23-19(11-29)18-9-20(25)17(14-5-6-14)10-22(18)32(23)15-3-2-4-15/h7-10,12-15,31H,2-6H2,1H3/t13-/m0/s1
InChIKeyJHNPXUVRJFQRHI-ZDUSSCGKSA-N
MW506.53 g/mol
LogP5.55
Rot. Bonds6

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

6-(3-cyano-1-cyclobutyl-6-cyclopropyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66731397) has the molecular formula C24H22F4N4O2S and a molecular weight of 506.53 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutyl-6-cyclopropyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-1-cyclobutyl-6-cyclopropyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66731397
Molecular FormulaC24H22F4N4O2S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Name6-(3-cyano-1-cyclobutyl-6-cyclopropyl-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(C4CC4)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C24H22F4N4O2S/c1-13(24(26,27)28)31-35(33,34)16-7-8-21(30-12-16)23-19(11-29)18-9-20(25)17(14-5-6-14)10-22(18)32(23)15-3-2-4-15/h7-10,12-15,31H,2-6H2,1H3/t13-/m0/s1
InChIKeyJHNPXUVRJFQRHI-ZDUSSCGKSA-N
XLogP5.55
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.55
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-cyclopropyl-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-cyclopropyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66731397) is 6-(3-cyano-1-cyclobutyl-6-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C4CC4)cc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-(3-cyano-1-cyclobutyl-6-cyclopropyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is JHNPXUVRJFQRHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22F4N4O2S/c1-13(24(26,27)28)31-35(33,34)16-7-8-21(30-12-16)23-19(11-29)18-9-20(25)17(14-5-6-14)10-22(18)32(23)15-3-2-4-15/h7-10,12-15,31H,2-6H2,1H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-1-cyclobutyl-6-cyclopropyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-1-cyclobutyl-6-cyclopropyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 506.53 g/mol, XLogP of 5.55, 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-cyclopropyl-5-fluoroindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66731397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).