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

IUPAC2-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
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCC56CC6)C4=O)nc3Cl)n2)CN1
InChIInChI=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
InChIKeyPDQSYZQOUZOOIQ-YNEXMFEJSA-N
MW659.25 g/mol
LogP4.53
Rot. Bonds13

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 Name2-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 CID139399881
Molecular FormulaC32H43ClN6O5S
Molecular Weight659.25 g/mol
Exact Mass658.27
IUPAC Name2-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
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5CCC56CC6)C4=O)nc3Cl)n2)CN1
InChIInChI=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
InChIKeyPDQSYZQOUZOOIQ-YNEXMFEJSA-N
XLogP4.53
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.25
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'}

Analyze 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 with MolForge

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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).