N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide

C21H20N4O4 — CID 170419715

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1C=O
InChIInChI=1S/C21H20N4O4/c1-29-19-5-4-14(9-16(19)13-26)18-10-15(6-7-23-18)21(28)24-12-20(27)25-8-2-3-17(25)11-22/h4-7,9-10,13,17H,2-3,8,12H2,1H3,(H,24,28)/t17-/m0/s1
InChIKeySMEODTIITRMRLS-KRWDZBQOSA-N
MW392.42 g/mol
LogP1.81
Rot. Bonds6

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 170419715) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide
PubChem CID170419715
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1C=O
InChIInChI=1S/C21H20N4O4/c1-29-19-5-4-14(9-16(19)13-26)18-10-15(6-7-23-18)21(28)24-12-20(27)25-8-2-3-17(25)11-22/h4-7,9-10,13,17H,2-3,8,12H2,1H3,(H,24,28)/t17-/m0/s1
InChIKeySMEODTIITRMRLS-KRWDZBQOSA-N
XLogP1.81
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136578451
8-chloro-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 78145350
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxamide
CID 155754631
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 71667510
3-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-5-iodobenzamide
CID 45257028
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 78145412
N-[2-(2-cyclobutylpyrrolidin-1-yl)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 154745313
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-morpholin-4-ylquinoline-4-carboxamide
CID 170151832
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 90655557
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
[(2R)-1-[2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 71655265
1-[2-[2-[[6-(3-methoxyphenyl)-2-pyridinyl]amino]ethylamino]acetyl]pyrrolidine-2-carbonitrile
CID 22563384

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide (CID 170419715) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide is COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1C=O.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is SMEODTIITRMRLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-29-19-5-4-14(9-16(19)13-26)18-10-15(6-7-23-18)21(28)24-12-20(27)25-8-2-3-17(25)11-22/h4-7,9-10,13,17H,2-3,8,12H2,1H3,(H,24,28)/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3-formyl-4-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 170419715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).