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

C21H13BrF4N6O2S — CID 66733131

IUPAC6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(Br)cc3n2-c2ncccn2)nc1)C(F)(F)F
InChIInChI=1S/C21H13BrF4N6O2S/c1-11(21(24,25)26)31-35(33,34)12-3-4-17(30-10-12)19-14(9-27)13-7-16(23)15(22)8-18(13)32(19)20-28-5-2-6-29-20/h2-8,10-11,31H,1H3/t11-/m0/s1
InChIKeyWRQYCJZLJJCMPC-NSHDSACASA-N
MW569.34 g/mol
LogP4.48
Rot. Bonds5

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

6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66733131) has the molecular formula C21H13BrF4N6O2S and a molecular weight of 569.34 g/mol. Its IUPAC name is 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66733131
Molecular FormulaC21H13BrF4N6O2S
Molecular Weight569.34 g/mol
Exact Mass567.99
IUPAC Name6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(Br)cc3n2-c2ncccn2)nc1)C(F)(F)F
InChIInChI=1S/C21H13BrF4N6O2S/c1-11(21(24,25)26)31-35(33,34)12-3-4-17(30-10-12)19-14(9-27)13-7-16(23)15(22)8-18(13)32(19)20-28-5-2-6-29-20/h2-8,10-11,31H,1H3/t11-/m0/s1
InChIKeyWRQYCJZLJJCMPC-NSHDSACASA-N
XLogP4.48
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-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-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66733131) is 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(Br)cc3n2-c2ncccn2)nc1)C(F)(F)F.
What is the InChIKey of 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is WRQYCJZLJJCMPC-NSHDSACASA-N. The full InChI is InChI=1S/C21H13BrF4N6O2S/c1-11(21(24,25)26)31-35(33,34)12-3-4-17(30-10-12)19-14(9-27)13-7-16(23)15(22)8-18(13)32(19)20-28-5-2-6-29-20/h2-8,10-11,31H,1H3/t11-/m0/s1.
What are the key properties of 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 569.34 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-3-cyano-5-fluoro-1-pyrimidin-2-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66733131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).