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

C32H31F4N7O2 — CID 139543366

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

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate (PubChem CID 139543366) has the molecular formula C32H31F4N7O2 and a molecular weight of 621.64 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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate.

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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate
• PubChem CID: 139543366
• Molecular Formula: C32H31F4N7O2
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.25
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CN)c3[nH]ccc13)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C32H31F4N7O2/c1-3-18-6-5-7-19(4-2)29(18)43-30(27-22-8-10-38-28(22)20(12-24(27)33)17-45-26(44)13-37)23-16-42(11-9-25(23)41-43)31-39-14-21(15-40-31)32(34,35)36/h5-8,10,12,14-15,38H,3-4,9,11,13,16-17,37H2,1-2H3
• InChIKey: AFMHCFVCIXZKEB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 114.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate?

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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate (CID 139543366) is [4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate.

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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate?

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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate is CCc1cccc(CC)c1-n1nc2c(c1-c1c(F)cc(COC(=O)CN)c3[nH]ccc13)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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate?

The InChIKey is AFMHCFVCIXZKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N7O2/c1-3-18-6-5-7-19(4-2)29(18)43-30(27-22-8-10-38-28(22)20(12-24(27)33)17-45-26(44)13-37)23-16-42(11-9-25(23)41-43)31-39-14-21(15-40-31)32(34,35)36/h5-8,10,12,14-15,38H,3-4,9,11,13,16-17,37H2,1-2H3.

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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate?

[4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate has a molecular weight of 621.64 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 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]-5-fluoro-1H-indol-7-yl]methyl 2-aminoacetate is sourced from PubChem (CID 139543366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).