6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H16F4N4O2S2 — CID 66731283

IUPAC6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cccs1
InChIInChI=1S/C22H16F4N4O2S2/c1-12-8-19-15(9-17(12)23)16(10-27)21(30(19)20-4-3-7-33-20)18-6-5-14(11-28-18)34(31,32)29-13(2)22(24,25)26/h3-9,11,13,29H,1-2H3/t13-/m0/s1
InChIKeyNJVHJOKCZXWYCW-ZDUSSCGKSA-N
MW508.52 g/mol
LogP5.30
Rot. Bonds5

About 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66731283) has the molecular formula C22H16F4N4O2S2 and a molecular weight of 508.52 g/mol. Its IUPAC name is 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66731283
Molecular FormulaC22H16F4N4O2S2
Molecular Weight508.52 g/mol
Exact Mass508.07
IUPAC Name6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cccs1
InChIInChI=1S/C22H16F4N4O2S2/c1-12-8-19-15(9-17(12)23)16(10-27)21(30(19)20-4-3-7-33-20)18-6-5-14(11-28-18)34(31,32)29-13(2)22(24,25)26/h3-9,11,13,29H,1-2H3/t13-/m0/s1
InChIKeyNJVHJOKCZXWYCW-ZDUSSCGKSA-N
XLogP5.30
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66731283) is 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1cccs1.
What is the InChIKey of 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is NJVHJOKCZXWYCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H16F4N4O2S2/c1-12-8-19-15(9-17(12)23)16(10-27)21(30(19)20-4-3-7-33-20)18-6-5-14(11-28-18)34(31,32)29-13(2)22(24,25)26/h3-9,11,13,29H,1-2H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 508.52 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-5-fluoro-6-methyl-1-thiophen-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66731283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).