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

C24H20F4N6O2S — CID 66730868

IUPAC6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-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-c1ncc(C)cn1
InChIInChI=1S/C24H20F4N6O2S/c1-4-15-7-21-17(8-19(15)25)18(9-29)22(34(21)23-31-10-13(2)11-32-23)20-6-5-16(12-30-20)37(35,36)33-14(3)24(26,27)28/h5-8,10-12,14,33H,4H2,1-3H3/t14-/m0/s1
InChIKeyYCXRMJZLOCBLSF-AWEZNQCLSA-N
MW532.52 g/mol
LogP4.59
Rot. Bonds6

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

6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66730868) has the molecular formula C24H20F4N6O2S and a molecular weight of 532.52 g/mol. Its IUPAC name is 6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-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-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66730868
Molecular FormulaC24H20F4N6O2S
Molecular Weight532.52 g/mol
Exact Mass532.13
IUPAC Name6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-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-c1ncc(C)cn1
InChIInChI=1S/C24H20F4N6O2S/c1-4-15-7-21-17(8-19(15)25)18(9-29)22(34(21)23-31-10-13(2)11-32-23)20-6-5-16(12-30-20)37(35,36)33-14(3)24(26,27)28/h5-8,10-12,14,33H,4H2,1-3H3/t14-/m0/s1
InChIKeyYCXRMJZLOCBLSF-AWEZNQCLSA-N
XLogP4.59
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-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-(5-methylpyrimidin-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-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66730868) is 6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-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-(5-methylpyrimidin-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-(5-methylpyrimidin-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-c1ncc(C)cn1.
What is the InChIKey of 6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is YCXRMJZLOCBLSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20F4N6O2S/c1-4-15-7-21-17(8-19(15)25)18(9-29)22(34(21)23-31-10-13(2)11-32-23)20-6-5-16(12-30-20)37(35,36)33-14(3)24(26,27)28/h5-8,10-12,14,33H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of 6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-6-ethyl-5-fluoro-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 532.52 g/mol, XLogP of 4.59, 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-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66730868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).