4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid

C38H34F5N6O7P — CID 175073671

About 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid

4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid (PubChem CID 175073671) has the molecular formula C38H34F5N6O7P and a molecular weight of 812.69 g/mol. Its IUPAC name is 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid
• PubChem CID: 175073671
• Molecular Formula: C38H34F5N6O7P
• Molecular Weight: 812.69 g/mol
• Exact Mass: 812.21
• IUPAC Name: 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1cc(Cc1ccc(OP(=O)(O)O)c(F)c1)n3C(=O)O)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C38H34F5N6O7P/c1-4-21-7-6-8-22(5-2)32(21)49-33(27-19-47(12-11-30(27)46-49)36-44-17-23(18-45-36)38(41,42)43)26-16-29(40)35(55-3)34-25(26)15-24(48(34)37(50)51)13-20-9-10-31(28(39)14-20)56-57(52,53)54/h6-10,14-18H,4-5,11-13,19H2,1-3H3,(H,50,51)(H2,52,53,54)
• InChIKey: DQAGKUSQCLYPQQ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 165.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.69
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid?

The IUPAC name of 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid (CID 175073671) is 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid.

What is the SMILES notation for 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid?

The canonical SMILES for 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1cc(Cc1ccc(OP(=O)(O)O)c(F)c1)n3C(=O)O)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid?

The InChIKey is DQAGKUSQCLYPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F5N6O7P/c1-4-21-7-6-8-22(5-2)32(21)49-33(27-19-47(12-11-30(27)46-49)36-44-17-23(18-45-36)38(41,42)43)26-16-29(40)35(55-3)34-25(26)15-24(48(34)37(50)51)13-20-9-10-31(28(39)14-20)56-57(52,53)54/h6-10,14-18H,4-5,11-13,19H2,1-3H3,(H,50,51)(H2,52,53,54).

What are the key properties of 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid?

4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid has a molecular weight of 812.69 g/mol, XLogP of 7.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-2-[(3-fluoro-4-phosphonooxyphenyl)methyl]-7-methoxyindole-1-carboxylic acid is sourced from PubChem (CID 175073671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).