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

C31H43ClN6O5S — CID 139399911

IUPAC2-chloro-6-[3-(2-cyclopentylethoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCCC5)C4=O)nc3Cl)n2)CN1
InChIInChI=1S/C31H43ClN6O5S/c1-31(2)19-22(20-34-31)9-6-16-33-25-10-5-11-27(35-25)44(41,42)37-29(39)23-12-13-26(36-28(23)32)38-17-14-24(30(38)40)43-18-15-21-7-3-4-8-21/h5,10-13,21-22,24,34H,3-4,6-9,14-20H2,1-2H3,(H,33,35)(H,37,39)/t22-,24?/m0/s1
InChIKeyRGKVLMSZDXMXKZ-OWJIYDKWSA-N
MW647.24 g/mol
LogP4.53
Rot. Bonds13

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

2-chloro-6-[3-(2-cyclopentylethoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 139399911) has the molecular formula C31H43ClN6O5S and a molecular weight of 647.24 g/mol. Its IUPAC name is 2-chloro-6-[3-(2-cyclopentylethoxy)-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-(2-cyclopentylethoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
PubChem CID139399911
Molecular FormulaC31H43ClN6O5S
Molecular Weight647.24 g/mol
Exact Mass646.27
IUPAC Name2-chloro-6-[3-(2-cyclopentylethoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCCC5)C4=O)nc3Cl)n2)CN1
InChIInChI=1S/C31H43ClN6O5S/c1-31(2)19-22(20-34-31)9-6-16-33-25-10-5-11-27(35-25)44(41,42)37-29(39)23-12-13-26(36-28(23)32)38-17-14-24(30(38)40)43-18-15-21-7-3-4-8-21/h5,10-13,21-22,24,34H,3-4,6-9,14-20H2,1-2H3,(H,33,35)(H,37,39)/t22-,24?/m0/s1
InChIKeyRGKVLMSZDXMXKZ-OWJIYDKWSA-N
XLogP4.53
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.24
LogP ≤ 54.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(2-cyclopentylethoxy)-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-(2-cyclopentylethoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 139399911) is 2-chloro-6-[3-(2-cyclopentylethoxy)-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-(2-cyclopentylethoxy)-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-(2-cyclopentylethoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCCC5)C4=O)nc3Cl)n2)CN1.
What is the InChIKey of 2-chloro-6-[3-(2-cyclopentylethoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The InChIKey is RGKVLMSZDXMXKZ-OWJIYDKWSA-N. The full InChI is InChI=1S/C31H43ClN6O5S/c1-31(2)19-22(20-34-31)9-6-16-33-25-10-5-11-27(35-25)44(41,42)37-29(39)23-12-13-26(36-28(23)32)38-17-14-24(30(38)40)43-18-15-21-7-3-4-8-21/h5,10-13,21-22,24,34H,3-4,6-9,14-20H2,1-2H3,(H,33,35)(H,37,39)/t22-,24?/m0/s1.
What are the key properties of 2-chloro-6-[3-(2-cyclopentylethoxy)-2-oxopyrrolidin-1-yl]-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
2-chloro-6-[3-(2-cyclopentylethoxy)-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 647.24 g/mol, XLogP of 4.53, 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-(2-cyclopentylethoxy)-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 139399911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).