3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide

C28H28N6O5 — CID 24953015

IUPAC3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nc3)cc(O[C@@H]3CCN(C4CC4)C3=O)c2)cn1
InChIInChI=1S/C28H28N6O5/c1-17-14-31-25(16-29-17)32-26(35)18-11-21(38-20-5-6-23(30-15-20)27(36)33-8-2-9-33)13-22(12-18)39-24-7-10-34(28(24)37)19-3-4-19/h5-6,11-16,19,24H,2-4,7-10H2,1H3,(H,31,32,35)/t24-/m1/s1
InChIKeyBMZKJYFVIYVMCA-XMMPIXPASA-N
MW528.57 g/mol
LogP3.21
Rot. Bonds8

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

3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide (PubChem CID 24953015) has the molecular formula C28H28N6O5 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide.

Molecular Properties

Compound Name3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
PubChem CID24953015
Molecular FormulaC28H28N6O5
Molecular Weight528.57 g/mol
Exact Mass528.21
IUPAC Name3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nc3)cc(O[C@@H]3CCN(C4CC4)C3=O)c2)cn1
InChIInChI=1S/C28H28N6O5/c1-17-14-31-25(16-29-17)32-26(35)18-11-21(38-20-5-6-23(30-15-20)27(36)33-8-2-9-33)13-22(12-18)39-24-7-10-34(28(24)37)19-3-4-19/h5-6,11-16,19,24H,2-4,7-10H2,1H3,(H,31,32,35)/t24-/m1/s1
InChIKeyBMZKJYFVIYVMCA-XMMPIXPASA-N
XLogP3.21
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?
The IUPAC name of 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) is 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide.
What is the SMILES notation for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?
The canonical SMILES for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide is Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nc3)cc(O[C@@H]3CCN(C4CC4)C3=O)c2)cn1.
What is the InChIKey of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?
The InChIKey is BMZKJYFVIYVMCA-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28N6O5/c1-17-14-31-25(16-29-17)32-26(35)18-11-21(38-20-5-6-23(30-15-20)27(36)33-8-2-9-33)13-22(12-18)39-24-7-10-34(28(24)37)19-3-4-19/h5-6,11-16,19,24H,2-4,7-10H2,1H3,(H,31,32,35)/t24-/m1/s1.
What are the key properties of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide?
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide has a molecular weight of 528.57 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 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-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]oxy-N-(5-methylpyrazin-2-yl)benzamide is sourced from PubChem (CID 24953015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).