6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H17F4N5O2S2 — CID 66731241

IUPAC6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-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-c1nccs1
InChIInChI=1S/C22H17F4N5O2S2/c1-3-13-8-19-15(9-17(13)23)16(10-27)20(31(19)21-28-6-7-34-21)18-5-4-14(11-29-18)35(32,33)30-12(2)22(24,25)26/h4-9,11-12,30H,3H2,1-2H3/t12-/m0/s1
InChIKeyHWOHNDNAEZREJY-LBPRGKRZSA-N
MW523.54 g/mol
LogP4.95
Rot. Bonds6

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

6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66731241) has the molecular formula C22H17F4N5O2S2 and a molecular weight of 523.54 g/mol. Its IUPAC name is 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66731241
Molecular FormulaC22H17F4N5O2S2
Molecular Weight523.54 g/mol
Exact Mass523.08
IUPAC Name6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-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-c1nccs1
InChIInChI=1S/C22H17F4N5O2S2/c1-3-13-8-19-15(9-17(13)23)16(10-27)20(31(19)21-28-6-7-34-21)18-5-4-14(11-29-18)35(32,33)30-12(2)22(24,25)26/h4-9,11-12,30H,3H2,1-2H3/t12-/m0/s1
InChIKeyHWOHNDNAEZREJY-LBPRGKRZSA-N
XLogP4.95
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-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-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66731241) is 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-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-c1nccs1.
What is the InChIKey of 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is HWOHNDNAEZREJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17F4N5O2S2/c1-3-13-8-19-15(9-17(13)23)16(10-27)20(31(19)21-28-6-7-34-21)18-5-4-14(11-29-18)35(32,33)30-12(2)22(24,25)26/h4-9,11-12,30H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 523.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-6-ethyl-5-fluoro-1-(1,3-thiazol-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66731241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).