2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide

C27H32N4O5S — CID 165174461

IUPAC2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide
SMILESCC(C)COc1cccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(N3C(C)CC[C@@H]3C)n2)c1
InChIInChI=1S/C27H32N4O5S/c1-17(2)16-36-21-8-5-7-20(15-21)23-13-12-22(25(29-23)31-18(3)10-11-19(31)4)26(32)30-37(34,35)24-9-6-14-28-27(24)33/h5-9,12-15,17-19H,10-11,16H2,1-4H3,(H,28,33)(H,30,32)/t18-,19?/m0/s1
InChIKeyRREKYQZPMJANJD-OYKVQYDMSA-N
MW524.64 g/mol
LogP3.97
Rot. Bonds8

About 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide

2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide (PubChem CID 165174461) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide
PubChem CID165174461
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide
SMILESCC(C)COc1cccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(N3C(C)CC[C@@H]3C)n2)c1
InChIInChI=1S/C27H32N4O5S/c1-17(2)16-36-21-8-5-7-20(15-21)23-13-12-22(25(29-23)31-18(3)10-11-19(31)4)26(32)30-37(34,35)24-9-6-14-28-27(24)33/h5-9,12-15,17-19H,10-11,16H2,1-4H3,(H,28,33)(H,30,32)/t18-,19?/m0/s1
InChIKeyRREKYQZPMJANJD-OYKVQYDMSA-N
XLogP3.97
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide (CID 165174461) is 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide is CC(C)COc1cccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(N3C(C)CC[C@@H]3C)n2)c1.
What is the InChIKey of 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide?
The InChIKey is RREKYQZPMJANJD-OYKVQYDMSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-17(2)16-36-21-8-5-7-20(15-21)23-13-12-22(25(29-23)31-18(3)10-11-19(31)4)26(32)30-37(34,35)24-9-6-14-28-27(24)33/h5-9,12-15,17-19H,10-11,16H2,1-4H3,(H,28,33)(H,30,32)/t18-,19?/m0/s1.
What are the key properties of 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide?
2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 165174461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).