4-[5-ethoxy-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C28H28N6O3 — CID 135337594

IUPAC4-[5-ethoxy-8-methyl-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)c3c(C)ncc(OCC)n23)C1
InChIInChI=1S/C28H28N6O3/c1-4-23(35)33-15-13-21(17-33)27-32-25(26-18(3)30-16-24(34(26)27)37-5-2)19-9-11-20(12-10-19)28(36)31-22-8-6-7-14-29-22/h4,6-12,14,16,21H,1,5,13,15,17H2,2-3H3,(H,29,31,36)/t21-/m1/s1
InChIKeyGOVLELHLOJQRBR-OAQYLSRUSA-N
MW496.57 g/mol
LogP4.25
Rot. Bonds7

About 4-[5-ethoxy-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[5-ethoxy-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 135337594) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-[5-ethoxy-8-methyl-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-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID135337594
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name4-[5-ethoxy-8-methyl-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)c3c(C)ncc(OCC)n23)C1
InChIInChI=1S/C28H28N6O3/c1-4-23(35)33-15-13-21(17-33)27-32-25(26-18(3)30-16-24(34(26)27)37-5-2)19-9-11-20(12-10-19)28(36)31-22-8-6-7-14-29-22/h4,6-12,14,16,21H,1,5,13,15,17H2,2-3H3,(H,29,31,36)/t21-/m1/s1
InChIKeyGOVLELHLOJQRBR-OAQYLSRUSA-N
XLogP4.25
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.25
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-8-methyl-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-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 135337594) is 4-[5-ethoxy-8-methyl-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-8-methyl-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-8-methyl-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)c3c(C)ncc(OCC)n23)C1.
What is the InChIKey of 4-[5-ethoxy-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is GOVLELHLOJQRBR-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-4-23(35)33-15-13-21(17-33)27-32-25(26-18(3)30-16-24(34(26)27)37-5-2)19-9-11-20(12-10-19)28(36)31-22-8-6-7-14-29-22/h4,6-12,14,16,21H,1,5,13,15,17H2,2-3H3,(H,29,31,36)/t21-/m1/s1.
What are the key properties of 4-[5-ethoxy-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[5-ethoxy-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 496.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-8-methyl-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 135337594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).