N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H28N4O3 — CID 90315447

IUPACN-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4C#N)c3)C2)cc1
InChIInChI=1S/C24H28N4O3/c1-16(27-17(2)29)18-3-5-22(6-4-18)31-23-8-10-28(14-23)21-7-9-26-24(12-21)30-15-20-11-19(20)13-25/h3-7,9,12,16,19-20,23H,8,10-11,14-15H2,1-2H3,(H,27,29)/t16-,19?,20?,23+/m0/s1
InChIKeyJJKKNFOLIFQJLX-QEKJJSKFSA-N
MW420.51 g/mol
LogP3.47
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 90315447) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID90315447
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4C#N)c3)C2)cc1
InChIInChI=1S/C24H28N4O3/c1-16(27-17(2)29)18-3-5-22(6-4-18)31-23-8-10-28(14-23)21-7-9-26-24(12-21)30-15-20-11-19(20)13-25/h3-7,9,12,16,19-20,23H,8,10-11,14-15H2,1-2H3,(H,27,29)/t16-,19?,20?,23+/m0/s1
InChIKeyJJKKNFOLIFQJLX-QEKJJSKFSA-N
XLogP3.47
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Pyridin-4-yl-2-p-tolyloxy-acetamide
CID 572152
2-(4-Isopropyl-phenoxy)-N-pyridin-4-yl-acetamide
CID 798146
2-(4-cyanophenoxy)-N-pyridin-4-ylacetamide
CID 2403408
2-(4-methylphenoxy)-N-4-pyridinylpropanamide
CID 6472042
N-[(2S)-4-(4-{[6-(propan-2-yloxy)pyridin-3-yl]oxy}phenyl)butan-2-yl]acetamide
CID 44554862
N-(4-(4-(5-(cyclopentyloxy)pyridin-2-yloxy)phenyl)butan-2-yl)acetamide
CID 44608464
N-{3-[4-(5-Isopropoxypyridin-2-yloxy)phenyl]-1-methylpropyl}acetamide
CID 44608623
N-{3-[4-(6-Isopropoxypyridin-3-yloxy)phenyl]-1-methylpropyl}cyclopropanecarboxamide
CID 49855401
(S)-N-(4-(4-(5-isopropoxypyridin-2-yloxy)phenyl)butan-2-yl)acetamide
CID 49855598
N-[(2S)-4-[4-[(6-propan-2-yloxy-3-pyridinyl)oxy]phenyl]butan-2-yl]cyclopropanecarboxamide
CID 49855600
Acetamide, N-[(1S)-1-methyl-3-[4-[[6-(1-methylethoxy)-3-pyridinyl]oxy]phenyl]propyl]-
CID 67071746
(1S,2S)-2-Phenyl-cyclopropanecarboxylic acid [(S)-1-(6-isopropoxy-pyridin-3-yl)-ethyl]-amide
CID 71201914

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 90315447) is N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4C#N)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is JJKKNFOLIFQJLX-QEKJJSKFSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16(27-17(2)29)18-3-5-22(6-4-18)31-23-8-10-28(14-23)21-7-9-26-24(12-21)30-15-20-11-19(20)13-25/h3-7,9,12,16,19-20,23H,8,10-11,14-15H2,1-2H3,(H,27,29)/t16-,19?,20?,23+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 420.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 90315447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).