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

C21H15F4N5O2S2 — CID 66733643

IUPAC6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-5-yl)indol-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-c1cncs1
InChIInChI=1S/C21H15F4N5O2S2/c1-11-5-18-14(6-16(11)22)15(7-26)20(30(18)19-9-27-10-33-19)17-4-3-13(8-28-17)34(31,32)29-12(2)21(23,24)25/h3-6,8-10,12,29H,1-2H3/t12-/m0/s1
InChIKeyAOAFHBXCWOPPQS-LBPRGKRZSA-N
MW509.51 g/mol
LogP4.70
Rot. Bonds5

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

6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-5-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66733643) has the molecular formula C21H15F4N5O2S2 and a molecular weight of 509.51 g/mol. Its IUPAC name is 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-5-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-(1,3-thiazol-5-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66733643
Molecular FormulaC21H15F4N5O2S2
Molecular Weight509.51 g/mol
Exact Mass509.06
IUPAC Name6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-5-yl)indol-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-c1cncs1
InChIInChI=1S/C21H15F4N5O2S2/c1-11-5-18-14(6-16(11)22)15(7-26)20(30(18)19-9-27-10-33-19)17-4-3-13(8-28-17)34(31,32)29-12(2)21(23,24)25/h3-6,8-10,12,29H,1-2H3/t12-/m0/s1
InChIKeyAOAFHBXCWOPPQS-LBPRGKRZSA-N
XLogP4.70
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.70
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-(1,3-thiazol-5-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-(1,3-thiazol-5-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66733643) is 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-5-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-(1,3-thiazol-5-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-(1,3-thiazol-5-yl)indol-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-c1cncs1.
What is the InChIKey of 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-5-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is AOAFHBXCWOPPQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15F4N5O2S2/c1-11-5-18-14(6-16(11)22)15(7-26)20(30(18)19-9-27-10-33-19)17-4-3-13(8-28-17)34(31,32)29-12(2)21(23,24)25/h3-6,8-10,12,29H,1-2H3/t12-/m0/s1.
What are the key properties of 6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-5-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-5-fluoro-6-methyl-1-(1,3-thiazol-5-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 509.51 g/mol, XLogP of 4.70, 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-(1,3-thiazol-5-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66733643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).