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

C23H18F4N6O2S — CID 66735176

IUPAC6-[3-cyano-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cnc(-n2c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)c(C#N)c3cc(F)c(C)cc32)nc1
InChIInChI=1S/C23H18F4N6O2S/c1-12-9-30-22(31-10-12)33-20-6-13(2)18(24)7-16(20)17(8-28)21(33)19-5-4-15(11-29-19)36(34,35)32-14(3)23(25,26)27/h4-7,9-11,14,32H,1-3H3/t14-/m0/s1
InChIKeyBZVDWZUGVJGXGB-AWEZNQCLSA-N
MW518.50 g/mol
LogP4.34
Rot. Bonds5

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

6-[3-cyano-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66735176) 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-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66735176
Molecular FormulaC23H18F4N6O2S
Molecular Weight518.50 g/mol
Exact Mass518.11
IUPAC Name6-[3-cyano-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cnc(-n2c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)c(C#N)c3cc(F)c(C)cc32)nc1
InChIInChI=1S/C23H18F4N6O2S/c1-12-9-30-22(31-10-12)33-20-6-13(2)18(24)7-16(20)17(8-28)21(33)19-5-4-15(11-29-19)36(34,35)32-14(3)23(25,26)27/h4-7,9-11,14,32H,1-3H3/t14-/m0/s1
InChIKeyBZVDWZUGVJGXGB-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-(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-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66735176) is 6-[3-cyano-5-fluoro-6-methyl-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-5-fluoro-6-methyl-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-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cnc(-n2c(-c3ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn3)c(C#N)c3cc(F)c(C)cc32)nc1.
What is the InChIKey of 6-[3-cyano-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is BZVDWZUGVJGXGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H18F4N6O2S/c1-12-9-30-22(31-10-12)33-20-6-13(2)18(24)7-16(20)17(8-28)21(33)19-5-4-15(11-29-19)36(34,35)32-14(3)23(25,26)27/h4-7,9-11,14,32H,1-3H3/t14-/m0/s1.
What are the key properties of 6-[3-cyano-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-5-fluoro-6-methyl-1-(5-methylpyrimidin-2-yl)indol-2-yl]-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-(5-methylpyrimidin-2-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66735176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).