(2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C17H15ClFN3O2 — CID 95326972

IUPAC(2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2F)[C@H]1c1cccnc1
InChIInChI=1S/C17H15ClFN3O2/c1-22-15(23)8-12(16(22)10-3-2-6-20-9-10)17(24)21-14-5-4-11(18)7-13(14)19/h2-7,9,12,16H,8H2,1H3,(H,21,24)/t12-,16+/m0/s1
InChIKeyDKEIYJFHQUTQKV-BLLLJJGKSA-N
MW347.78 g/mol
LogP3.03
Rot. Bonds3

About (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 95326972) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID95326972
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name(2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2F)[C@H]1c1cccnc1
InChIInChI=1S/C17H15ClFN3O2/c1-22-15(23)8-12(16(22)10-3-2-6-20-9-10)17(24)21-14-5-4-11(18)7-13(14)19/h2-7,9,12,16H,8H2,1H3,(H,21,24)/t12-,16+/m0/s1
InChIKeyDKEIYJFHQUTQKV-BLLLJJGKSA-N
XLogP3.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 95326972) is (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2F)[C@H]1c1cccnc1.
What is the InChIKey of (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is DKEIYJFHQUTQKV-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-22-15(23)8-12(16(22)10-3-2-6-20-9-10)17(24)21-14-5-4-11(18)7-13(14)19/h2-7,9,12,16H,8H2,1H3,(H,21,24)/t12-,16+/m0/s1.
What are the key properties of (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 347.78 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(4-chloro-2-fluorophenyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 95326972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).