[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methanol

C31H30F4N6O2 — CID 139533071

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-7-methoxyindol-1-yl]methanol

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methanol (PubChem CID 139533071) has the molecular formula C31H30F4N6O2 and a molecular weight of 594.61 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-7-methoxyindol-1-yl]methanol.

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-7-methoxyindol-1-yl]methanol
• PubChem CID: 139533071
• Molecular Formula: C31H30F4N6O2
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.24
• 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-7-methoxyindol-1-yl]methanol
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3CO)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C31H30F4N6O2/c1-4-18-7-6-8-19(5-2)26(18)41-27(22-13-24(32)29(43-3)28-21(22)9-11-40(28)17-42)23-16-39(12-10-25(23)38-41)30-36-14-20(15-37-30)31(33,34)35/h6-9,11,13-15,42H,4-5,10,12,16-17H2,1-3H3
• InChIKey: PEKAECJKVCJTRI-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 81.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-7-methoxyindol-1-yl]methanol?

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-7-methoxyindol-1-yl]methanol (CID 139533071) 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-7-methoxyindol-1-yl]methanol.

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-7-methoxyindol-1-yl]methanol?

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-7-methoxyindol-1-yl]methanol is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3CO)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-7-methoxyindol-1-yl]methanol?

The InChIKey is PEKAECJKVCJTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O2/c1-4-18-7-6-8-19(5-2)26(18)41-27(22-13-24(32)29(43-3)28-21(22)9-11-40(28)17-42)23-16-39(12-10-25(23)38-41)30-36-14-20(15-37-30)31(33,34)35/h6-9,11,13-15,42H,4-5,10,12,16-17H2,1-3H3.

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-7-methoxyindol-1-yl]methanol?

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindol-1-yl]methanol has a molecular weight of 594.61 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-7-methoxyindol-1-yl]methanol is sourced from PubChem (CID 139533071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).