2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

C31H45ClN6O5S — CID 139388973

IUPAC2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC(C)(C)CCCOC1CCN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CNC(C)(C)C4)n3)c(Cl)n2)C1=O
InChIInChI=1S/C31H45ClN6O5S/c1-30(2,3)15-8-18-43-23-14-17-38(29(23)40)25-13-12-22(27(32)36-25)28(39)37-44(41,42)26-11-6-10-24(35-26)33-16-7-9-21-19-31(4,5)34-20-21/h6,10-13,21,23,34H,7-9,14-20H2,1-5H3,(H,33,35)(H,37,39)/t21-,23?/m0/s1
InChIKeyLVWRYWKBDKEBFB-BBQAJUCSSA-N
MW649.26 g/mol
LogP4.78
Rot. Bonds13

About 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 139388973) has the molecular formula C31H45ClN6O5S and a molecular weight of 649.26 g/mol. Its IUPAC name is 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
PubChem CID139388973
Molecular FormulaC31H45ClN6O5S
Molecular Weight649.26 g/mol
Exact Mass648.29
IUPAC Name2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC(C)(C)CCCOC1CCN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CNC(C)(C)C4)n3)c(Cl)n2)C1=O
InChIInChI=1S/C31H45ClN6O5S/c1-30(2,3)15-8-18-43-23-14-17-38(29(23)40)25-13-12-22(27(32)36-25)28(39)37-44(41,42)26-11-6-10-24(35-26)33-16-7-9-21-19-31(4,5)34-20-21/h6,10-13,21,23,34H,7-9,14-20H2,1-5H3,(H,33,35)(H,37,39)/t21-,23?/m0/s1
InChIKeyLVWRYWKBDKEBFB-BBQAJUCSSA-N
XLogP4.78
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.26
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 139388973) is 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC(C)(C)CCCOC1CCN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CNC(C)(C)C4)n3)c(Cl)n2)C1=O.
What is the InChIKey of 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The InChIKey is LVWRYWKBDKEBFB-BBQAJUCSSA-N. The full InChI is InChI=1S/C31H45ClN6O5S/c1-30(2,3)15-8-18-43-23-14-17-38(29(23)40)25-13-12-22(27(32)36-25)28(39)37-44(41,42)26-11-6-10-24(35-26)33-16-7-9-21-19-31(4,5)34-20-21/h6,10-13,21,23,34H,7-9,14-20H2,1-5H3,(H,33,35)(H,37,39)/t21-,23?/m0/s1.
What are the key properties of 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 649.26 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(4,4-dimethylpentoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 139388973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).