2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C31H30F4N6 — CID 163908452

About 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 163908452) has the molecular formula C31H30F4N6 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• PubChem CID: 163908452
• Molecular Formula: C31H30F4N6
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.25
• IUPAC Name: 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(CC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C31H30F4N6/c1-4-18-8-7-9-19(5-2)28(18)41-29(23-14-25(32)21(6-3)27-22(23)10-12-36-27)24-17-40(13-11-26(24)39-41)30-37-15-20(16-38-30)31(33,34)35/h7-10,12,14-16,36H,4-6,11,13,17H2,1-3H3
• InChIKey: ILUJUMXXIGABTQ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The IUPAC name of 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 163908452) is 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The canonical SMILES for 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(CC)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

The InChIKey is ILUJUMXXIGABTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6/c1-4-18-8-7-9-19(5-2)28(18)41-29(23-14-25(32)21(6-3)27-22(23)10-12-36-27)24-17-40(13-11-26(24)39-41)30-37-15-20(16-38-30)31(33,34)35/h7-10,12,14-16,36H,4-6,11,13,17H2,1-3H3.

What are the key properties of 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?

2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 562.62 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethylphenyl)-3-(7-ethyl-6-fluoro-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 163908452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).