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

C25H20F3N9O3 — CID 44611560

IUPAC1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCn4c(nc(C(F)(F)F)c4-c4ccccn4)C3)c12
InChIInChI=1S/C25H20F3N9O3/c1-13-32-12-37(34-13)23-19-18(16(40-2)10-31-23)14(9-30-19)21(38)24(39)35-7-8-36-17(11-35)33-22(25(26,27)28)20(36)15-5-3-4-6-29-15/h3-6,9-10,12,30H,7-8,11H2,1-2H3
InChIKeyJTXKQTLHAUQLSB-UHFFFAOYSA-N
MW551.49 g/mol
LogP2.96
Rot. Bonds5

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

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione (PubChem CID 44611560) has the molecular formula C25H20F3N9O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione
PubChem CID44611560
Molecular FormulaC25H20F3N9O3
Molecular Weight551.49 g/mol
Exact Mass551.16
IUPAC Name1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCn4c(nc(C(F)(F)F)c4-c4ccccn4)C3)c12
InChIInChI=1S/C25H20F3N9O3/c1-13-32-12-37(34-13)23-19-18(16(40-2)10-31-23)14(9-30-19)21(38)24(39)35-7-8-36-17(11-35)33-22(25(26,27)28)20(36)15-5-3-4-6-29-15/h3-6,9-10,12,30H,7-8,11H2,1-2H3
InChIKeyJTXKQTLHAUQLSB-UHFFFAOYSA-N
XLogP2.96
TPSA136.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione (CID 44611560) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCn4c(nc(C(F)(F)F)c4-c4ccccn4)C3)c12.
What is the InChIKey of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione?
The InChIKey is JTXKQTLHAUQLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N9O3/c1-13-32-12-37(34-13)23-19-18(16(40-2)10-31-23)14(9-30-19)21(38)24(39)35-7-8-36-17(11-35)33-22(25(26,27)28)20(36)15-5-3-4-6-29-15/h3-6,9-10,12,30H,7-8,11H2,1-2H3.
What are the key properties of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione?
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione has a molecular weight of 551.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[3-pyridin-2-yl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 44611560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).