2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol

C44H43F6N13O — CID 166867776

About 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol

2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol (PubChem CID 166867776) has the molecular formula C44H43F6N13O and a molecular weight of 883.91 g/mol. Its IUPAC name is 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol
• PubChem CID: 166867776
• Molecular Formula: C44H43F6N13O
• Molecular Weight: 883.91 g/mol
• Exact Mass: 883.36
• IUPAC Name: 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol
• SMILES: CN(CCO)c1n[nH]c2ccc3nc(-c4cn(C5CN(c6n[nH]c7ccc8nc(-c9cn[nH]c9C(F)(F)F)c9c(c8c67)CCCC9)CCN5C)nc4C(F)(F)F)c4c(c3c12)CCCC4
• InChI: InChI=1S/C44H43F6N13O/c1-60-15-16-62(42-36-31(55-58-42)14-12-29-34(36)22-7-3-5-9-24(22)37(52-29)26-19-51-56-39(26)43(45,46)47)21-32(60)63-20-27(40(59-63)44(48,49)50)38-25-10-6-4-8-23(25)33-28(53-38)11-13-30-35(33)41(57-54-30)61(2)17-18-64/h11-14,19-20,32,64H,3-10,15-18,21H2,1-2H3,(H,51,56)(H,54,57)(H,55,58)
• InChIKey: RSLFFIULZWICSI-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 159.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.91
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol?

The IUPAC name of 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol (CID 166867776) is 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol.

What is the SMILES notation for 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol?

The canonical SMILES for 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol is CN(CCO)c1n[nH]c2ccc3nc(-c4cn(C5CN(c6n[nH]c7ccc8nc(-c9cn[nH]c9C(F)(F)F)c9c(c8c67)CCCC9)CCN5C)nc4C(F)(F)F)c4c(c3c12)CCCC4.

What is the InChIKey of 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol?

The InChIKey is RSLFFIULZWICSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F6N13O/c1-60-15-16-62(42-36-31(55-58-42)14-12-29-34(36)22-7-3-5-9-24(22)37(52-29)26-19-51-56-39(26)43(45,46)47)21-32(60)63-20-27(40(59-63)44(48,49)50)38-25-10-6-4-8-23(25)33-28(53-38)11-13-30-35(33)41(57-54-30)61(2)17-18-64/h11-14,19-20,32,64H,3-10,15-18,21H2,1-2H3,(H,51,56)(H,54,57)(H,55,58).

What are the key properties of 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol?

2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol has a molecular weight of 883.91 g/mol, XLogP of 7.96, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[7-[1-[1-methyl-4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]piperazin-2-yl]-3-(trifluoromethyl)pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol is sourced from PubChem (CID 166867776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).