3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide

C27H28N6O5 — CID 90798362

IUPAC3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide
SMILESCCN1CC[C@@H](c2cc(Oc3ccc(C(=O)N4CCC4)nc3)c(O)c(C(=O)Nc3cnc(C)cn3)c2)C1=O
InChIInChI=1S/C27H28N6O5/c1-3-32-10-7-19(26(32)36)17-11-20(25(35)31-23-15-28-16(2)13-30-23)24(34)22(12-17)38-18-5-6-21(29-14-18)27(37)33-8-4-9-33/h5-6,11-15,19,34H,3-4,7-10H2,1-2H3,(H,30,31,35)/t19-/m0/s1
InChIKeyDDXIZVNQCLRNQY-IBGZPJMESA-N
MW516.56 g/mol
LogP3.11
Rot. Bonds7

About 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide

3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide (PubChem CID 90798362) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide.

Molecular Properties

Compound Name3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide
PubChem CID90798362
Molecular FormulaC27H28N6O5
Molecular Weight516.56 g/mol
Exact Mass516.21
IUPAC Name3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide
SMILESCCN1CC[C@@H](c2cc(Oc3ccc(C(=O)N4CCC4)nc3)c(O)c(C(=O)Nc3cnc(C)cn3)c2)C1=O
InChIInChI=1S/C27H28N6O5/c1-3-32-10-7-19(26(32)36)17-11-20(25(35)31-23-15-28-16(2)13-30-23)24(34)22(12-17)38-18-5-6-21(29-14-18)27(37)33-8-4-9-33/h5-6,11-15,19,34H,3-4,7-10H2,1-2H3,(H,30,31,35)/t19-/m0/s1
InChIKeyDDXIZVNQCLRNQY-IBGZPJMESA-N
XLogP3.11
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-hydroxy-5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]benzoic acid
CID 91081692
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
CID 24953015
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
CID 53482140
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69085165
N-(4-methoxyphenyl)-4-methyl-2-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084827
(5-hydroxy-2-methylphenyl)-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134709944
[5-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273528
2-hydroxy-N-(5-methylpyrazin-2-yl)-5-(4-methylsulfonylphenoxy)benzamide
CID 142699802
N-[(4R)-1-(1-ethylpyrazole-3-carbonyl)azepan-4-yl]-5-methylpyrazine-2-carboxamide
CID 92634374
[5-(ethylamino)pyrazin-2-yl]-(4-methylazepan-1-yl)methanone
CID 107375687
(5-methylpyrazin-2-yl)-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]methanone
CID 56778576
methyl 3-[6-[2-[4-(1-acetylpyrrolidin-2-yl)-5-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-2-(ethoxycarbonylamino)phenyl]ethynyl]-3-pyridinyl]propanoate
CID 123672729

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide?
The IUPAC name of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide (CID 90798362) is 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide.
What is the SMILES notation for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide?
The canonical SMILES for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide is CCN1CC[C@@H](c2cc(Oc3ccc(C(=O)N4CCC4)nc3)c(O)c(C(=O)Nc3cnc(C)cn3)c2)C1=O.
What is the InChIKey of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide?
The InChIKey is DDXIZVNQCLRNQY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N6O5/c1-3-32-10-7-19(26(32)36)17-11-20(25(35)31-23-15-28-16(2)13-30-23)24(34)22(12-17)38-18-5-6-21(29-14-18)27(37)33-8-4-9-33/h5-6,11-15,19,34H,3-4,7-10H2,1-2H3,(H,30,31,35)/t19-/m0/s1.
What are the key properties of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide?
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide has a molecular weight of 516.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3S)-1-ethyl-2-oxopyrrolidin-3-yl]-2-hydroxy-N-(5-methylpyrazin-2-yl)benzamide is sourced from PubChem (CID 90798362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).