4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one

C28H28ClF3N5O9P — CID 143327523

About 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one

4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one (PubChem CID 143327523) has the molecular formula C28H28ClF3N5O9P and a molecular weight of 701.98 g/mol. Its IUPAC name is 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

• Compound Name: 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one
• PubChem CID: 143327523
• Molecular Formula: C28H28ClF3N5O9P
• Molecular Weight: 701.98 g/mol
• Exact Mass: 701.13
• IUPAC Name: 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one
• SMILES: CCOc1n[nH]c2c1ncn2C1OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C28H28ClF3N5O9P/c1-3-42-24-21-23(34-35-24)37(13-33-21)26-27(2,40)22(38)19(45-26)12-44-47(41,46-15-9-7-14(29)8-10-15)36-20-16-5-4-6-18(28(30,31)32)17(16)11-43-25(20)39/h4-10,13,19-20,22,26,38,40H,3,11-12H2,1-2H3,(H,34,35)(H,36,41)/t19?,20?,22-,26?,27-,47?/m1/s1
• InChIKey: BGDQKJQHIIDUJQ-DZGVEBRCSA-N
• XLogP: 4.43
• TPSA: 179.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.98
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one?

The IUPAC name of 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one (CID 143327523) is 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one.

What is the SMILES notation for 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one?

The canonical SMILES for 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one is CCOc1n[nH]c2c1ncn2C1OC(COP(=O)(NC2C(=O)OCc3c2cccc3C(F)(F)F)Oc2ccc(Cl)cc2)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one?

The InChIKey is BGDQKJQHIIDUJQ-DZGVEBRCSA-N. The full InChI is InChI=1S/C28H28ClF3N5O9P/c1-3-42-24-21-23(34-35-24)37(13-33-21)26-27(2,40)22(38)19(45-26)12-44-47(41,46-15-9-7-14(29)8-10-15)36-20-16-5-4-6-18(28(30,31)32)17(16)11-43-25(20)39/h4-10,13,19-20,22,26,38,40H,3,11-12H2,1-2H3,(H,34,35)(H,36,41)/t19?,20?,22-,26?,27-,47?/m1/s1.

What are the key properties of 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one?

4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one has a molecular weight of 701.98 g/mol, XLogP of 4.43, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4-chlorophenoxy)-[[(3R,4R)-5-(3-ethoxy-1H-imidazo[4,5-d]pyrazol-6-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-8-(trifluoromethyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 143327523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).