N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide

C18H19F2N3O2 — CID 99850796

IUPACN-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2ccc(=O)n(C)c2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O2/c1-22-8-7-15(17(22)11-3-5-13(19)14(20)9-11)21-18(25)12-4-6-16(24)23(2)10-12/h3-6,9-10,15,17H,7-8H2,1-2H3,(H,21,25)/t15-,17+/m1/s1
InChIKeyMCPRXUOZVXWPJQ-WBVHZDCISA-N
MW347.37 g/mol
LogP1.84
Rot. Bonds3

About N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide

N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 99850796) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID99850796
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC NameN-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2ccc(=O)n(C)c2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C18H19F2N3O2/c1-22-8-7-15(17(22)11-3-5-13(19)14(20)9-11)21-18(25)12-4-6-16(24)23(2)10-12/h3-6,9-10,15,17H,7-8H2,1-2H3,(H,21,25)/t15-,17+/m1/s1
InChIKeyMCPRXUOZVXWPJQ-WBVHZDCISA-N
XLogP1.84
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide (CID 99850796) is N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide is CN1CC[C@@H](NC(=O)c2ccc(=O)n(C)c2)[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is MCPRXUOZVXWPJQ-WBVHZDCISA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-22-8-7-15(17(22)11-3-5-13(19)14(20)9-11)21-18(25)12-4-6-16(24)23(2)10-12/h3-6,9-10,15,17H,7-8H2,1-2H3,(H,21,25)/t15-,17+/m1/s1.
What are the key properties of N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide?
N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 347.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 99850796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).