N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide

C16H25N3O4S — CID 72934253

IUPACN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C16H25N3O4S/c1-11(2)13-9-19(6-7-24(3,22)23)10-14(13)18-16(21)12-4-5-15(20)17-8-12/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)/t13-,14+/m1/s1
InChIKeyLUCNSYBKVYGPLC-KGLIPLIRSA-N
MW355.46 g/mol
LogP0.11
Rot. Bonds6

About N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide

N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 72934253) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID72934253
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C16H25N3O4S/c1-11(2)13-9-19(6-7-24(3,22)23)10-14(13)18-16(21)12-4-5-15(20)17-8-12/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)/t13-,14+/m1/s1
InChIKeyLUCNSYBKVYGPLC-KGLIPLIRSA-N
XLogP0.11
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide (CID 72934253) is N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide is CC(C)[C@H]1CN(CCS(C)(=O)=O)C[C@@H]1NC(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is LUCNSYBKVYGPLC-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-11(2)13-9-19(6-7-24(3,22)23)10-14(13)18-16(21)12-4-5-15(20)17-8-12/h4-5,8,11,13-14H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide?
N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-methylsulfonylethyl)-4-propan-2-ylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 72934253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).