3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C19H16N4O4 — CID 100754415

IUPAC3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1cccc2cc(C(=O)N3CC[C@H](Oc4nccnc4C#N)C3)oc12
InChIInChI=1S/C19H16N4O4/c1-25-15-4-2-3-12-9-16(27-17(12)15)19(24)23-8-5-13(11-23)26-18-14(10-20)21-6-7-22-18/h2-4,6-7,9,13H,5,8,11H2,1H3/t13-/m0/s1
InChIKeyZCPFEZWUWMLCKY-ZDUSSCGKSA-N
MW364.36 g/mol
LogP2.40
Rot. Bonds4

About 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100754415) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100754415
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
SMILESCOc1cccc2cc(C(=O)N3CC[C@H](Oc4nccnc4C#N)C3)oc12
InChIInChI=1S/C19H16N4O4/c1-25-15-4-2-3-12-9-16(27-17(12)15)19(24)23-8-5-13(11-23)26-18-14(10-20)21-6-7-22-18/h2-4,6-7,9,13H,5,8,11H2,1H3/t13-/m0/s1
InChIKeyZCPFEZWUWMLCKY-ZDUSSCGKSA-N
XLogP2.40
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 100754415) is 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is COc1cccc2cc(C(=O)N3CC[C@H](Oc4nccnc4C#N)C3)oc12.
What is the InChIKey of 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is ZCPFEZWUWMLCKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-25-15-4-2-3-12-9-16(27-17(12)15)19(24)23-8-5-13(11-23)26-18-14(10-20)21-6-7-22-18/h2-4,6-7,9,13H,5,8,11H2,1H3/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 364.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100754415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).