2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide

C33H43ClN6O5S — CID 139389279

IUPAC2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CN1
InChIInChI=1S/C33H43ClN6O5S/c1-31(2)19-21(20-36-31)5-4-16-35-25-6-3-7-27(37-25)46(43,44)39-29(41)22-8-9-26(38-28(22)34)40-17-10-23(30(40)42)45-18-11-24-32(12-13-32)33(24)14-15-33/h3,6-9,21,23-24,36H,4-5,10-20H2,1-2H3,(H,35,37)(H,39,41)/t21-,23?/m0/s1
InChIKeyNRZCYSYGFMMDRB-BBQAJUCSSA-N
MW671.26 g/mol
LogP4.53
Rot. Bonds13

About 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 139389279) has the molecular formula C33H43ClN6O5S and a molecular weight of 671.26 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID139389279
Molecular FormulaC33H43ClN6O5S
Molecular Weight671.26 g/mol
Exact Mass670.27
IUPAC Name2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5C6(CC6)C56CC6)C4=O)nc3Cl)n2)CN1
InChIInChI=1S/C33H43ClN6O5S/c1-31(2)19-21(20-36-31)5-4-16-35-25-6-3-7-27(37-25)46(43,44)39-29(41)22-8-9-26(38-28(22)34)40-17-10-23(30(40)42)45-18-11-24-32(12-13-32)33(24)14-15-33/h3,6-9,21,23-24,36H,4-5,10-20H2,1-2H3,(H,35,37)(H,39,41)/t21-,23?/m0/s1
InChIKeyNRZCYSYGFMMDRB-BBQAJUCSSA-N
XLogP4.53
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.26
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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide (CID 139389279) is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(N4CCC(OCCC5C6(CC6)C56CC6)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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is NRZCYSYGFMMDRB-BBQAJUCSSA-N. The full InChI is InChI=1S/C33H43ClN6O5S/c1-31(2)19-21(20-36-31)5-4-16-35-25-6-3-7-27(37-25)46(43,44)39-29(41)22-8-9-26(38-28(22)34)40-17-10-23(30(40)42)45-18-11-24-32(12-13-32)33(24)14-15-33/h3,6-9,21,23-24,36H,4-5,10-20H2,1-2H3,(H,35,37)(H,39,41)/t21-,23?/m0/s1.
What are the key properties of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 671.26 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-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)-2-oxopyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139389279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).