6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C23H18F4N6O2S — CID 66730774

IUPAC6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(-c1cc(C)c(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1
InChIInChI=1S/C23H18F4N6O2S/c1-12-8-19-15(9-17(12)24)16(10-28)21(33(19)22-29-5-4-6-30-22)18-7-13(2)20(11-31-18)36(34,35)32-14(3)23(25,26)27/h4-9,11,14,32H,1-3H3/t14-/m0/s1
InChIKeyXGZQJIZBQDHYHG-AWEZNQCLSA-N
MW518.50 g/mol
LogP4.34
Rot. Bonds5

About 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66730774) has the molecular formula C23H18F4N6O2S and a molecular weight of 518.50 g/mol. Its IUPAC name is 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66730774
Molecular FormulaC23H18F4N6O2S
Molecular Weight518.50 g/mol
Exact Mass518.11
IUPAC Name6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(-c1cc(C)c(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1
InChIInChI=1S/C23H18F4N6O2S/c1-12-8-19-15(9-17(12)24)16(10-28)21(33(19)22-29-5-4-6-30-22)18-7-13(2)20(11-31-18)36(34,35)32-14(3)23(25,26)27/h4-9,11,14,32H,1-3H3/t14-/m0/s1
InChIKeyXGZQJIZBQDHYHG-AWEZNQCLSA-N
XLogP4.34
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66730774) is 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-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-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cc2c(cc1F)c(C#N)c(-c1cc(C)c(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1.
What is the InChIKey of 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is XGZQJIZBQDHYHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18F4N6O2S/c1-12-8-19-15(9-17(12)24)16(10-28)21(33(19)22-29-5-4-6-30-22)18-7-13(2)20(11-31-18)36(34,35)32-14(3)23(25,26)27/h4-9,11,14,32H,1-3H3/t14-/m0/s1.
What are the key properties of 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 518.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-2-ylindol-2-yl)-4-methyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66730774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).