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

C31H27F4N5O2 — CID 137353312

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

4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid (PubChem CID 137353312) has the molecular formula C31H27F4N5O2 and a molecular weight of 577.58 g/mol. Its IUPAC name is 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid
• PubChem CID: 137353312
• Molecular Formula: C31H27F4N5O2
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.21
• IUPAC Name: 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2
• InChI: InChI=1S/C31H27F4N5O2/c1-3-17-6-5-7-18(4-2)27(17)40-28(21-8-9-22(30(41)42)26-20(21)10-12-36-26)23-16-39(13-11-25(23)38-40)29-24(32)14-19(15-37-29)31(33,34)35/h5-10,12,14-15,36H,3-4,11,13,16H2,1-2H3,(H,41,42)
• InChIKey: BGBIHHMLYLOSDB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid (CID 137353312) is 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid.

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

The canonical SMILES for 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)O)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cc1F)CC2.

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

The InChIKey is BGBIHHMLYLOSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5O2/c1-3-17-6-5-7-18(4-2)27(17)40-28(21-8-9-22(30(41)42)26-20(21)10-12-36-26)23-16-39(13-11-25(23)38-40)29-24(32)14-19(15-37-29)31(33,34)35/h5-10,12,14-15,36H,3-4,11,13,16H2,1-2H3,(H,41,42).

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

4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid has a molecular weight of 577.58 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-diethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 137353312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).