N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C26H33N5O4S — CID 175515702

IUPACN-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCC(C)(C)n3cccc3)n2)C1(C)C
InChIInChI=1S/C26H33N5O4S/c1-19-13-17-31(26(19,4)5)23-20(10-9-14-27-23)24(32)29-36(33,34)22-12-8-11-21(28-22)35-18-25(2,3)30-15-6-7-16-30/h6-12,14-16,19H,13,17-18H2,1-5H3,(H,29,32)
InChIKeyBOCZBKNUFZQEBC-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.84
Rot. Bonds8

About N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175515702) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID175515702
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC NameN-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCC(C)(C)n3cccc3)n2)C1(C)C
InChIInChI=1S/C26H33N5O4S/c1-19-13-17-31(26(19,4)5)23-20(10-9-14-27-23)24(32)29-36(33,34)22-12-8-11-21(28-22)35-18-25(2,3)30-15-6-7-16-30/h6-12,14-16,19H,13,17-18H2,1-5H3,(H,29,32)
InChIKeyBOCZBKNUFZQEBC-UHFFFAOYSA-N
XLogP3.84
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175515702) is N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCC(C)(C)n3cccc3)n2)C1(C)C.
What is the InChIKey of N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is BOCZBKNUFZQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-19-13-17-31(26(19,4)5)23-20(10-9-14-27-23)24(32)29-36(33,34)22-12-8-11-21(28-22)35-18-25(2,3)30-15-6-7-16-30/h6-12,14-16,19H,13,17-18H2,1-5H3,(H,29,32).
What are the key properties of N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methyl-2-pyrrol-1-ylpropoxy)-2-pyridinyl]sulfonyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175515702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).