5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine

C22H21FN7O2P — CID 147962482

IUPAC5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine
SMILESCCP(=O)(OC)c1ccc(-c2cnc3nnn(Cc4cc5cn(C)nc5cc4F)c3n2)cc1
InChIInChI=1S/C22H21FN7O2P/c1-4-33(31,32-3)17-7-5-14(6-8-17)20-11-24-21-22(25-20)30(28-26-21)13-15-9-16-12-29(2)27-19(16)10-18(15)23/h5-12H,4,13H2,1-3H3
InChIKeyIPTHPMFKHMJEMR-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.53
Rot. Bonds6

About 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine

5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine (PubChem CID 147962482) has the molecular formula C22H21FN7O2P and a molecular weight of 465.43 g/mol. Its IUPAC name is 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine
PubChem CID147962482
Molecular FormulaC22H21FN7O2P
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine
SMILESCCP(=O)(OC)c1ccc(-c2cnc3nnn(Cc4cc5cn(C)nc5cc4F)c3n2)cc1
InChIInChI=1S/C22H21FN7O2P/c1-4-33(31,32-3)17-7-5-14(6-8-17)20-11-24-21-22(25-20)30(28-26-21)13-15-9-16-12-29(2)27-19(16)10-18(15)23/h5-12H,4,13H2,1-3H3
InChIKeyIPTHPMFKHMJEMR-UHFFFAOYSA-N
XLogP3.53
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine?
The IUPAC name of 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine (CID 147962482) is 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine.
What is the SMILES notation for 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine?
The canonical SMILES for 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine is CCP(=O)(OC)c1ccc(-c2cnc3nnn(Cc4cc5cn(C)nc5cc4F)c3n2)cc1.
What is the InChIKey of 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine?
The InChIKey is IPTHPMFKHMJEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN7O2P/c1-4-33(31,32-3)17-7-5-14(6-8-17)20-11-24-21-22(25-20)30(28-26-21)13-15-9-16-12-29(2)27-19(16)10-18(15)23/h5-12H,4,13H2,1-3H3.
What are the key properties of 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine?
5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine has a molecular weight of 465.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-[(6-fluoro-2-methylindazol-5-yl)methyl]triazolo[4,5-b]pyrazine is sourced from PubChem (CID 147962482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).