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

C30H27F5N6O — CID 137353296

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

2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 137353296) has the molecular formula C30H27F5N6O and a molecular weight of 582.58 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-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-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
• PubChem CID: 137353296
• Molecular Formula: C30H27F5N6O
• Molecular Weight: 582.58 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-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(OC)c3[nH]cc(F)c13)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C30H27F5N6O/c1-4-16-7-6-8-17(5-2)26(16)41-27(19-11-21(31)28(42-3)25-24(19)22(32)14-36-25)20-15-40(10-9-23(20)39-41)29-37-12-18(13-38-29)30(33,34)35/h6-8,11-14,36H,4-5,9-10,15H2,1-3H3
• InChIKey: FVROBVGOFPJUNM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-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-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 137353296) is 2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-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-(3,6-difluoro-7-methoxy-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-(3,6-difluoro-7-methoxy-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(OC)c3[nH]cc(F)c13)CN(c1ncc(C(F)(F)F)cn1)CC2.

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

The InChIKey is FVROBVGOFPJUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N6O/c1-4-16-7-6-8-17(5-2)26(16)41-27(19-11-21(31)28(42-3)25-24(19)22(32)14-36-25)20-15-40(10-9-23(20)39-41)29-37-12-18(13-38-29)30(33,34)35/h6-8,11-14,36H,4-5,9-10,15H2,1-3H3.

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

2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 582.58 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethylphenyl)-3-(3,6-difluoro-7-methoxy-1H-indol-4-yl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 137353296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).