N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C25H25FN6O3S — CID 121252752

IUPACN-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3ccc(F)c(C#N)c3)n2)C(C)(C)C1
InChIInChI=1S/C25H25FN6O3S/c1-16-13-25(2,3)32(15-16)23-19(6-5-11-28-23)24(33)31-36(34,35)22-8-4-7-21(30-22)29-18-9-10-20(26)17(12-18)14-27/h4-12,16H,13,15H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyXEGGWVBIYJMWGY-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.97
Rot. Bonds6

About N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121252752) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121252752
Molecular FormulaC25H25FN6O3S
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC NameN-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3ccc(F)c(C#N)c3)n2)C(C)(C)C1
InChIInChI=1S/C25H25FN6O3S/c1-16-13-25(2,3)32(15-16)23-19(6-5-11-28-23)24(33)31-36(34,35)22-8-4-7-21(30-22)29-18-9-10-20(26)17(12-18)14-27/h4-12,16H,13,15H2,1-3H3,(H,29,30)(H,31,33)
InChIKeyXEGGWVBIYJMWGY-UHFFFAOYSA-N
XLogP3.97
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121252752) is N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3ccc(F)c(C#N)c3)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is XEGGWVBIYJMWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-16-13-25(2,3)32(15-16)23-19(6-5-11-28-23)24(33)31-36(34,35)22-8-4-7-21(30-22)29-18-9-10-20(26)17(12-18)14-27/h4-12,16H,13,15H2,1-3H3,(H,29,30)(H,31,33).
What are the key properties of N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-cyano-4-fluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121252752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).