1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one

C23H24IN7O — CID 67371362

IUPAC1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one
SMILESCC(C)(CI)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCn5cnnc5C4)c3)nc12
InChIInChI=1S/C23H24IN7O/c1-23(2,13-24)21(32)17-9-25-22-20(17)28-18(10-26-22)16-5-3-4-15(8-16)11-30-6-7-31-14-27-29-19(31)12-30/h3-5,8-10,14H,6-7,11-13H2,1-2H3,(H,25,26)
InChIKeyGIPJZAQJIMUFHN-UHFFFAOYSA-N
MW541.40 g/mol
LogP3.88
Rot. Bonds6

About 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one

1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one (PubChem CID 67371362) has the molecular formula C23H24IN7O and a molecular weight of 541.40 g/mol. Its IUPAC name is 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one
PubChem CID67371362
Molecular FormulaC23H24IN7O
Molecular Weight541.40 g/mol
Exact Mass541.11
IUPAC Name1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one
SMILESCC(C)(CI)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCn5cnnc5C4)c3)nc12
InChIInChI=1S/C23H24IN7O/c1-23(2,13-24)21(32)17-9-25-22-20(17)28-18(10-26-22)16-5-3-4-15(8-16)11-30-6-7-31-14-27-29-19(31)12-30/h3-5,8-10,14H,6-7,11-13H2,1-2H3,(H,25,26)
InChIKeyGIPJZAQJIMUFHN-UHFFFAOYSA-N
XLogP3.88
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one (CID 67371362) is 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one is CC(C)(CI)C(=O)c1c[nH]c2ncc(-c3cccc(CN4CCn5cnnc5C4)c3)nc12.
What is the InChIKey of 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one?
The InChIKey is GIPJZAQJIMUFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN7O/c1-23(2,13-24)21(32)17-9-25-22-20(17)28-18(10-26-22)16-5-3-4-15(8-16)11-30-6-7-31-14-27-29-19(31)12-30/h3-5,8-10,14H,6-7,11-13H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one?
1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one has a molecular weight of 541.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3-iodo-2,2-dimethylpropan-1-one is sourced from PubChem (CID 67371362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).