(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide

C17H16F2N4O2 — CID 134412503

IUPAC(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1cc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)cnn1
InChIInChI=1S/C17H16F2N4O2/c1-9-6-10(7-20-22-9)11-8-23(2)17(25)14(11)16(24)21-13-5-3-4-12(18)15(13)19/h3-7,11,14H,8H2,1-2H3,(H,21,24)/t11-,14+/m1/s1
InChIKeyAVWIOKOLYLZOTC-RISCZKNCSA-N
MW346.34 g/mol
LogP1.87
Rot. Bonds3

About (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide

(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412503) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134412503
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide
SMILESCc1cc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)cnn1
InChIInChI=1S/C17H16F2N4O2/c1-9-6-10(7-20-22-9)11-8-23(2)17(25)14(11)16(24)21-13-5-3-4-12(18)15(13)19/h3-7,11,14H,8H2,1-2H3,(H,21,24)/t11-,14+/m1/s1
InChIKeyAVWIOKOLYLZOTC-RISCZKNCSA-N
XLogP1.87
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide (CID 134412503) is (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide is Cc1cc([C@H]2CN(C)C(=O)[C@@H]2C(=O)Nc2cccc(F)c2F)cnn1.
What is the InChIKey of (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is AVWIOKOLYLZOTC-RISCZKNCSA-N. The full InChI is InChI=1S/C17H16F2N4O2/c1-9-6-10(7-20-22-9)11-8-23(2)17(25)14(11)16(24)21-13-5-3-4-12(18)15(13)19/h3-7,11,14H,8H2,1-2H3,(H,21,24)/t11-,14+/m1/s1.
What are the key properties of (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 346.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).