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

C22H18F4N6O2S — CID 66734601

IUPAC2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(-c1ncccc1S(=O)(=O)N[C@@H](C)C(F)(F)F)n2-c1cn[nH]c1C
InChIInChI=1S/C22H18F4N6O2S/c1-11-7-17-14(8-16(11)23)15(9-27)21(32(17)18-10-29-30-12(18)2)20-19(5-4-6-28-20)35(33,34)31-13(3)22(24,25)26/h4-8,10,13,31H,1-3H3,(H,29,30)/t13-/m0/s1
InChIKeyKHKSJWGFPAZCGA-ZDUSSCGKSA-N
MW506.49 g/mol
LogP4.27
Rot. Bonds5

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

2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66734601) has the molecular formula C22H18F4N6O2S and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66734601
Molecular FormulaC22H18F4N6O2S
Molecular Weight506.49 g/mol
Exact Mass506.11
IUPAC Name2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESCc1cc2c(cc1F)c(C#N)c(-c1ncccc1S(=O)(=O)N[C@@H](C)C(F)(F)F)n2-c1cn[nH]c1C
InChIInChI=1S/C22H18F4N6O2S/c1-11-7-17-14(8-16(11)23)15(9-27)21(32(17)18-10-29-30-12(18)2)20-19(5-4-6-28-20)35(33,34)31-13(3)22(24,25)26/h4-8,10,13,31H,1-3H3,(H,29,30)/t13-/m0/s1
InChIKeyKHKSJWGFPAZCGA-ZDUSSCGKSA-N
XLogP4.27
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66734601) is 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is Cc1cc2c(cc1F)c(C#N)c(-c1ncccc1S(=O)(=O)N[C@@H](C)C(F)(F)F)n2-c1cn[nH]c1C.
What is the InChIKey of 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is KHKSJWGFPAZCGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18F4N6O2S/c1-11-7-17-14(8-16(11)23)15(9-27)21(32(17)18-10-29-30-12(18)2)20-19(5-4-6-28-20)35(33,34)31-13(3)22(24,25)26/h4-8,10,13,31H,1-3H3,(H,29,30)/t13-/m0/s1.
What are the key properties of 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 506.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-fluoro-6-methyl-1-(5-methyl-1H-pyrazol-4-yl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66734601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).