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

C26H29FN4O4S — CID 121250839

IUPACN-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OC(C)c3ccccc3F)n2)C(C)(C)C1
InChIInChI=1S/C26H29FN4O4S/c1-17-15-26(3,4)31(16-17)24-20(10-8-14-28-24)25(32)30-36(33,34)23-13-7-12-22(29-23)35-18(2)19-9-5-6-11-21(19)27/h5-14,17-18H,15-16H2,1-4H3,(H,30,32)
InChIKeyOZKPJZITFAOAQS-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.50
Rot. Bonds7

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

N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121250839) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121250839
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC NameN-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OC(C)c3ccccc3F)n2)C(C)(C)C1
InChIInChI=1S/C26H29FN4O4S/c1-17-15-26(3,4)31(16-17)24-20(10-8-14-28-24)25(32)30-36(33,34)23-13-7-12-22(29-23)35-18(2)19-9-5-6-11-21(19)27/h5-14,17-18H,15-16H2,1-4H3,(H,30,32)
InChIKeyOZKPJZITFAOAQS-UHFFFAOYSA-N
XLogP4.50
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121250839) is N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OC(C)c3ccccc3F)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is OZKPJZITFAOAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-17-15-26(3,4)31(16-17)24-20(10-8-14-28-24)25(32)30-36(33,34)23-13-7-12-22(29-23)35-18(2)19-9-5-6-11-21(19)27/h5-14,17-18H,15-16H2,1-4H3,(H,30,32).
What are the key properties of N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[1-(2-fluorophenyl)ethoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121250839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).