1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C25H20F2N8O3 — CID 44611146

IUPAC1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCn4c(cnc4-c4ccc(F)cc4F)C3)c12
InChIInChI=1S/C25H20F2N8O3/c1-13-31-12-35(32-13)24-21-20(19(38-2)10-30-24)17(9-28-21)22(36)25(37)33-5-6-34-15(11-33)8-29-23(34)16-4-3-14(26)7-18(16)27/h3-4,7-10,12,28H,5-6,11H2,1-2H3
InChIKeyVUNSCKXXTGLJQN-UHFFFAOYSA-N
MW518.48 g/mol
LogP2.83
Rot. Bonds5

About 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 44611146) has the molecular formula C25H20F2N8O3 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID44611146
Molecular FormulaC25H20F2N8O3
Molecular Weight518.48 g/mol
Exact Mass518.16
IUPAC Name1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCn4c(cnc4-c4ccc(F)cc4F)C3)c12
InChIInChI=1S/C25H20F2N8O3/c1-13-31-12-35(32-13)24-21-20(19(38-2)10-30-24)17(9-28-21)22(36)25(37)33-5-6-34-15(11-33)8-29-23(34)16-4-3-14(26)7-18(16)27/h3-4,7-10,12,28H,5-6,11H2,1-2H3
InChIKeyVUNSCKXXTGLJQN-UHFFFAOYSA-N
XLogP2.83
TPSA123.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 44611146) is 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCn4c(cnc4-c4ccc(F)cc4F)C3)c12.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is VUNSCKXXTGLJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N8O3/c1-13-31-12-35(32-13)24-21-20(19(38-2)10-30-24)17(9-28-21)22(36)25(37)33-5-6-34-15(11-33)8-29-23(34)16-4-3-14(26)7-18(16)27/h3-4,7-10,12,28H,5-6,11H2,1-2H3.
What are the key properties of 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 518.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 44611146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).