2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide

C₃₂H₄₃ClN₆O₅S — CID 139399881

About 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 139399881) has the molecular formula C₃₂H₄₃ClN₆O₅S and a molecular weight of 659.25 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 139399881
• Molecular Formula: C₃₂H₄₃ClN₆O₅S
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.27
• IUPAC Name: 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCC56CC6)C4=O)nc3Cl)n2)CN1
• InChI: InChI=1S/C32H43ClN6O5S/c1-31(2)19-21(20-35-31)5-4-16-34-25-6-3-7-27(36-25)45(42,43)38-29(40)23-8-9-26(37-28(23)33)39-17-11-24(30(39)41)44-18-12-22-10-13-32(22)14-15-32/h3,6-9,21-22,24,35H,4-5,10-20H2,1-2H3,(H,34,36)(H,38,40)/t21-,22?,24?/m0/s1
• InChIKey: PDQSYZQOUZOOIQ-YNEXMFEJSA-N
• XLogP: 4.53
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 139399881) is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCC56CC6)C4=O)nc3Cl)n2)CN1.

What is the InChIKey of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is PDQSYZQOUZOOIQ-YNEXMFEJSA-N. The full InChI is InChI=1S/C32H43ClN6O5S/c1-31(2)19-21(20-35-31)5-4-16-34-25-6-3-7-27(36-25)45(42,43)38-29(40)23-8-9-26(37-28(23)33)39-17-11-24(30(39)41)44-18-12-22-10-13-32(22)14-15-32/h3,6-9,21-22,24,35H,4-5,10-20H2,1-2H3,(H,34,36)(H,38,40)/t21-,22?,24?/m0/s1.

What are the key properties of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide?

2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 659.25 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-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-(2-spiro[2.3]hexan-6-ylethoxy)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139399881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139399881 — identifiers, structure, computed properties (public domain)

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