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

C25H19ClF4N4O2S — CID 66731416

IUPAC6-[1-(3-chlorophenyl)-3-cyano-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)n2-c1cccc(Cl)c1
InChIInChI=1S/C25H19ClF4N4O2S/c1-3-15-9-23-19(11-21(15)27)20(12-31)24(34(23)17-6-4-5-16(26)10-17)22-8-7-18(13-32-22)37(35,36)33-14(2)25(28,29)30/h4-11,13-14,33H,3H2,1-2H3/t14-/m0/s1
InChIKeySRTONVGCFOACBM-AWEZNQCLSA-N
MW550.97 g/mol
LogP6.15
Rot. Bonds6

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

6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66731416) has the molecular formula C25H19ClF4N4O2S and a molecular weight of 550.97 g/mol. Its IUPAC name is 6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66731416
Molecular FormulaC25H19ClF4N4O2S
Molecular Weight550.97 g/mol
Exact Mass550.09
IUPAC Name6-[1-(3-chlorophenyl)-3-cyano-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)n2-c1cccc(Cl)c1
InChIInChI=1S/C25H19ClF4N4O2S/c1-3-15-9-23-19(11-21(15)27)20(12-31)24(34(23)17-6-4-5-16(26)10-17)22-8-7-18(13-32-22)37(35,36)33-14(2)25(28,29)30/h4-11,13-14,33H,3H2,1-2H3/t14-/m0/s1
InChIKeySRTONVGCFOACBM-AWEZNQCLSA-N
XLogP6.15
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.97
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66731416) is 6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[1-(3-chlorophenyl)-3-cyano-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)n2-c1cccc(Cl)c1.
What is the InChIKey of 6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is SRTONVGCFOACBM-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H19ClF4N4O2S/c1-3-15-9-23-19(11-21(15)27)20(12-31)24(34(23)17-6-4-5-16(26)10-17)22-8-7-18(13-32-22)37(35,36)33-14(2)25(28,29)30/h4-11,13-14,33H,3H2,1-2H3/t14-/m0/s1.
What are the key properties of 6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 550.97 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-chlorophenyl)-3-cyano-6-ethyl-5-fluoroindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66731416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).