(2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid

C21H22N4O4 — CID 155212225

IUPAC(2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2cc(-c3cccc(C#N)c3)c(C)cn2)CN1C(=O)O
InChIInChI=1S/C21H22N4O4/c1-13-10-23-19(8-18(13)15-5-3-4-14(6-15)9-22)20(26)24-16-7-17(12-29-2)25(11-16)21(27)28/h3-6,8,10,16-17H,7,11-12H2,1-2H3,(H,24,26)(H,27,28)/t16-,17+/m1/s1
InChIKeyNHXRGPQHLVDDKT-SJORKVTESA-N
MW394.43 g/mol
LogP2.43
Rot. Bonds5

About (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid

(2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 155212225) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID155212225
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOC[C@@H]1C[C@@H](NC(=O)c2cc(-c3cccc(C#N)c3)c(C)cn2)CN1C(=O)O
InChIInChI=1S/C21H22N4O4/c1-13-10-23-19(8-18(13)15-5-3-4-14(6-15)9-22)20(26)24-16-7-17(12-29-2)25(11-16)21(27)28/h3-6,8,10,16-17H,7,11-12H2,1-2H3,(H,24,26)(H,27,28)/t16-,17+/m1/s1
InChIKeyNHXRGPQHLVDDKT-SJORKVTESA-N
XLogP2.43
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 175940446
2-(methoxymethyl)-4-[[5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 175393537
N-[(3R,5S)-1-cyano-5-[(dimethylamino)methyl]pyrrolidin-3-yl]-5-(3-cyanophenyl)-1,3-oxazole-2-carboxamide
CID 155212298
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3-oxazole-2-carboxamide
CID 155212531
tert-butyl (2S,4R)-4-[[5-(5-cyano-2-cyclopropylphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 163263750
5-cyano-N-(3-methoxycyclobutyl)pyridine-2-carboxamide
CID 104578357
5-(3-cyanophenyl)-N-[(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 175706626
5-cyano-N-(3,4-dimethylcyclohexyl)pyridine-2-carboxamide
CID 64741358
5-cyano-N-(3-ethylcyclohexyl)pyridine-2-carboxamide
CID 64748832
2-(3-cyanophenyl)-5-methoxy-N-[(3R,5R)-5-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 155212795
2-(3-cyanophenyl)-N-propylbenzamide
CID 56707495
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (CID 155212225) is (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is COC[C@@H]1C[C@@H](NC(=O)c2cc(-c3cccc(C#N)c3)c(C)cn2)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is NHXRGPQHLVDDKT-SJORKVTESA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-10-23-19(8-18(13)15-5-3-4-14(6-15)9-22)20(26)24-16-7-17(12-29-2)25(11-16)21(27)28/h3-6,8,10,16-17H,7,11-12H2,1-2H3,(H,24,26)(H,27,28)/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[4-(3-cyanophenyl)-5-methylpyridine-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155212225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).