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

C30H46N6O4S — CID 139400152

IUPACN-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCCCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc2N2CC(C)CC2(C)C)n1
InChIInChI=1S/C30H46N6O4S/c1-8-9-16-34-17-14-25(32-34)41(39,40)33-27(37)23-10-11-24(31-26(23)36-20-21(2)19-30(36,6)7)35-18-13-22(28(35)38)12-15-29(3,4)5/h10-11,14,17,21-22H,8-9,12-13,15-16,18-20H2,1-7H3,(H,33,37)
InChIKeyUDMISGDHRSMARN-UHFFFAOYSA-N
MW586.80 g/mol
LogP5.00
Rot. Bonds10

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

N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 139400152) has the molecular formula C30H46N6O4S and a molecular weight of 586.80 g/mol. Its IUPAC name is N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID139400152
Molecular FormulaC30H46N6O4S
Molecular Weight586.80 g/mol
Exact Mass586.33
IUPAC NameN-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCCCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc2N2CC(C)CC2(C)C)n1
InChIInChI=1S/C30H46N6O4S/c1-8-9-16-34-17-14-25(32-34)41(39,40)33-27(37)23-10-11-24(31-26(23)36-20-21(2)19-30(36,6)7)35-18-13-22(28(35)38)12-15-29(3,4)5/h10-11,14,17,21-22H,8-9,12-13,15-16,18-20H2,1-7H3,(H,33,37)
InChIKeyUDMISGDHRSMARN-UHFFFAOYSA-N
XLogP5.00
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 139400152) is N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CCCCn1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(CCC(C)(C)C)C3=O)nc2N2CC(C)CC2(C)C)n1.
What is the InChIKey of N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is UDMISGDHRSMARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O4S/c1-8-9-16-34-17-14-25(32-34)41(39,40)33-27(37)23-10-11-24(31-26(23)36-20-21(2)19-30(36,6)7)35-18-13-22(28(35)38)12-15-29(3,4)5/h10-11,14,17,21-22H,8-9,12-13,15-16,18-20H2,1-7H3,(H,33,37).
What are the key properties of N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 586.80 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylpyrazol-3-yl)sulfonyl-6-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139400152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).