4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C27H26N6O3 — CID 135337547

IUPAC4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1
InChIInChI=1S/C27H26N6O3/c1-3-23(34)32-14-12-20(17-32)26-31-25(21-15-28-16-24(33(21)26)36-4-2)18-8-10-19(11-9-18)27(35)30-22-7-5-6-13-29-22/h3,5-11,13,15-16,20H,1,4,12,14,17H2,2H3,(H,29,30,35)/t20-/m1/s1
InChIKeyPOHPCHVWUSCUTQ-HXUWFJFHSA-N
MW482.54 g/mol
LogP3.94
Rot. Bonds7

About 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 135337547) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID135337547
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1
InChIInChI=1S/C27H26N6O3/c1-3-23(34)32-14-12-20(17-32)26-31-25(21-15-28-16-24(33(21)26)36-4-2)18-8-10-19(11-9-18)27(35)30-22-7-5-6-13-29-22/h3,5-11,13,15-16,20H,1,4,12,14,17H2,2H3,(H,29,30,35)/t20-/m1/s1
InChIKeyPOHPCHVWUSCUTQ-HXUWFJFHSA-N
XLogP3.94
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 135337547) is 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(OCC)n23)C1.
What is the InChIKey of 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is POHPCHVWUSCUTQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-3-23(34)32-14-12-20(17-32)26-31-25(21-15-28-16-24(33(21)26)36-4-2)18-8-10-19(11-9-18)27(35)30-22-7-5-6-13-29-22/h3,5-11,13,15-16,20H,1,4,12,14,17H2,2H3,(H,29,30,35)/t20-/m1/s1.
What are the key properties of 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 482.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 135337547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).