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6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C26H29FN4O5S — CID 121250457

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCOc1ccc(F)cc1-c1ccc(C(=O)NS(=O)(=O)c2ccc[nH]c2=O)c(N2C[C@@H](C)CC2(C)C)n1
InChIInChI=1S/C26H29FN4O5S/c1-5-36-21-11-8-17(27)13-19(21)20-10-9-18(23(29-20)31-15-16(2)14-26(31,3)4)24(32)30-37(34,35)22-7-6-12-28-25(22)33/h6-13,16H,5,14-15H2,1-4H3,(H,28,33)(H,30,32)/t16-/m0/s1
InChIKeyOOOKBHMXXSGNMZ-INIZCTEOSA-N
MW528.61 g/mol
LogP3.72
Rot. Bonds7

About 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250457) has the molecular formula C26H29FN4O5S and a molecular weight of 528.61 g/mol. Its IUPAC name is 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121250457
Molecular FormulaC26H29FN4O5S
Molecular Weight528.61 g/mol
Exact Mass528.18
IUPAC Name6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCOc1ccc(F)cc1-c1ccc(C(=O)NS(=O)(=O)c2ccc[nH]c2=O)c(N2C[C@@H](C)CC2(C)C)n1
InChIInChI=1S/C26H29FN4O5S/c1-5-36-21-11-8-17(27)13-19(21)20-10-9-18(23(29-20)31-15-16(2)14-26(31,3)4)24(32)30-37(34,35)22-7-6-12-28-25(22)33/h6-13,16H,5,14-15H2,1-4H3,(H,28,33)(H,30,32)/t16-/m0/s1
InChIKeyOOOKBHMXXSGNMZ-INIZCTEOSA-N
XLogP3.72
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121250457) is 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CCOc1ccc(F)cc1-c1ccc(C(=O)NS(=O)(=O)c2ccc[nH]c2=O)c(N2C[C@@H](C)CC2(C)C)n1.
What is the InChIKey of 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is OOOKBHMXXSGNMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29FN4O5S/c1-5-36-21-11-8-17(27)13-19(21)20-10-9-18(23(29-20)31-15-16(2)14-26(31,3)4)24(32)30-37(34,35)22-7-6-12-28-25(22)33/h6-13,16H,5,14-15H2,1-4H3,(H,28,33)(H,30,32)/t16-/m0/s1.
What are the key properties of 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-5-fluorophenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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