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

C21H22N4O4 — CID 71667379

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-18-6-5-14(11-19(18)29-2)17-10-15(7-8-23-17)21(27)24-13-20(26)25-9-3-4-16(25)12-22/h5-8,10-11,16H,3-4,9,13H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyPEIGQCUUABOKIO-INIZCTEOSA-N
MW394.43 g/mol
LogP2.01
Rot. Bonds6

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

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide (PubChem CID 71667379) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide
PubChem CID71667379
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC
InChIInChI=1S/C21H22N4O4/c1-28-18-6-5-14(11-19(18)29-2)17-10-15(7-8-23-17)21(27)24-13-20(26)25-9-3-4-16(25)12-22/h5-8,10-11,16H,3-4,9,13H2,1-2H3,(H,24,27)/t16-/m0/s1
InChIKeyPEIGQCUUABOKIO-INIZCTEOSA-N
XLogP2.01
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide (CID 71667379) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide is COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide?
The InChIKey is PEIGQCUUABOKIO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-18-6-5-14(11-19(18)29-2)17-10-15(7-8-23-17)21(27)24-13-20(26)25-9-3-4-16(25)12-22/h5-8,10-11,16H,3-4,9,13H2,1-2H3,(H,24,27)/t16-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.01, 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-(3,4-dimethoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 71667379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).