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

C22H16F4N6O2S — CID 66730704

IUPAC6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-4-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-c1ccncn1
InChIInChI=1S/C22H16F4N6O2S/c1-12-7-19-15(8-17(12)23)16(9-27)21(32(19)20-5-6-28-11-30-20)18-4-3-14(10-29-18)35(33,34)31-13(2)22(24,25)26/h3-8,10-11,13,31H,1-2H3/t13-/m0/s1
InChIKeyGDGSWORASNOCMN-ZDUSSCGKSA-N
MW504.47 g/mol
LogP4.03
Rot. Bonds5

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

6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-4-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66730704) has the molecular formula C22H16F4N6O2S and a molecular weight of 504.47 g/mol. Its IUPAC name is 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-4-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-pyrimidin-4-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66730704
Molecular FormulaC22H16F4N6O2S
Molecular Weight504.47 g/mol
Exact Mass504.10
IUPAC Name6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-4-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-c1ccncn1
InChIInChI=1S/C22H16F4N6O2S/c1-12-7-19-15(8-17(12)23)16(9-27)21(32(19)20-5-6-28-11-30-20)18-4-3-14(10-29-18)35(33,34)31-13(2)22(24,25)26/h3-8,10-11,13,31H,1-2H3/t13-/m0/s1
InChIKeyGDGSWORASNOCMN-ZDUSSCGKSA-N
XLogP4.03
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 54.03
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-4-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-pyrimidin-4-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66730704) is 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-4-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-pyrimidin-4-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-pyrimidin-4-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-c1ccncn1.
What is the InChIKey of 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-4-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is GDGSWORASNOCMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H16F4N6O2S/c1-12-7-19-15(8-17(12)23)16(9-27)21(32(19)20-5-6-28-11-30-20)18-4-3-14(10-29-18)35(33,34)31-13(2)22(24,25)26/h3-8,10-11,13,31H,1-2H3/t13-/m0/s1.
What are the key properties of 6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-4-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-5-fluoro-6-methyl-1-pyrimidin-4-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 504.47 g/mol, XLogP of 4.03, 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-4-ylindol-2-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66730704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).