6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H17F5N4O2S — CID 66730881

IUPAC6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccnc(F)c1
InChIInChI=1S/C22H17F5N4O2S/c1-12-7-19-14(8-17(12)23)9-20(31(19)15-5-6-28-21(24)10-15)18-4-3-16(11-29-18)34(32,33)30-13(2)22(25,26)27/h3-11,13,30H,1-2H3/t13-/m0/s1
InChIKeyMCKQGMBEMBOCBF-ZDUSSCGKSA-N
MW496.46 g/mol
LogP4.90
Rot. Bonds5

About 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66730881) has the molecular formula C22H17F5N4O2S and a molecular weight of 496.46 g/mol. Its IUPAC name is 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66730881
Molecular FormulaC22H17F5N4O2S
Molecular Weight496.46 g/mol
Exact Mass496.10
IUPAC Name6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccnc(F)c1
InChIInChI=1S/C22H17F5N4O2S/c1-12-7-19-14(8-17(12)23)9-20(31(19)15-5-6-28-21(24)10-15)18-4-3-16(11-29-18)34(32,33)30-13(2)22(25,26)27/h3-11,13,30H,1-2H3/t13-/m0/s1
InChIKeyMCKQGMBEMBOCBF-ZDUSSCGKSA-N
XLogP4.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66730881) is 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cc2c(cc1F)cc(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ccnc(F)c1.
What is the InChIKey of 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is MCKQGMBEMBOCBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17F5N4O2S/c1-12-7-19-14(8-17(12)23)9-20(31(19)15-5-6-28-21(24)10-15)18-4-3-16(11-29-18)34(32,33)30-13(2)22(25,26)27/h3-11,13,30H,1-2H3/t13-/m0/s1.
What are the key properties of 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 496.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-1-(2-fluoro-4-pyridinyl)-6-methylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66730881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).