6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C29H44N6O4S — CID 139400153

IUPAC6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc2N2CC(C)CC2(C)C)n1
InChIInChI=1S/C29H44N6O4S/c1-8-15-33-16-13-24(31-33)40(38,39)32-26(36)22-9-10-23(30-25(22)35-19-20(2)18-29(35,6)7)34-17-12-21(27(34)37)11-14-28(3,4)5/h9-10,13,16,20-21H,8,11-12,14-15,17-19H2,1-7H3,(H,32,36)
InChIKeyLSUJZABUPSQKEJ-UHFFFAOYSA-N
MW572.78 g/mol
LogP4.61
Rot. Bonds9

About 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 139400153) has the molecular formula C29H44N6O4S and a molecular weight of 572.78 g/mol. Its IUPAC name is 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID139400153
Molecular FormulaC29H44N6O4S
Molecular Weight572.78 g/mol
Exact Mass572.31
IUPAC Name6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc2N2CC(C)CC2(C)C)n1
InChIInChI=1S/C29H44N6O4S/c1-8-15-33-16-13-24(31-33)40(38,39)32-26(36)22-9-10-23(30-25(22)35-19-20(2)18-29(35,6)7)34-17-12-21(27(34)37)11-14-28(3,4)5/h9-10,13,16,20-21H,8,11-12,14-15,17-19H2,1-7H3,(H,32,36)
InChIKeyLSUJZABUPSQKEJ-UHFFFAOYSA-N
XLogP4.61
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.78
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 139400153) is 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc2N2CC(C)CC2(C)C)n1.
What is the InChIKey of 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is LSUJZABUPSQKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O4S/c1-8-15-33-16-13-24(31-33)40(38,39)32-26(36)22-9-10-23(30-25(22)35-19-20(2)18-29(35,6)7)34-17-12-21(27(34)37)11-14-28(3,4)5/h9-10,13,16,20-21H,8,11-12,14-15,17-19H2,1-7H3,(H,32,36).
What are the key properties of 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 572.78 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-N-(1-propylpyrazol-3-yl)sulfonyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139400153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).