N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine

C44H43F6N13O — CID 166867775

About N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine (PubChem CID 166867775) has the molecular formula C44H43F6N13O and a molecular weight of 883.91 g/mol. Its IUPAC name is N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine
• PubChem CID: 166867775
• Molecular Formula: C44H43F6N13O
• Molecular Weight: 883.91 g/mol
• Exact Mass: 883.36
• IUPAC Name: N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine
• SMILES: CN(C)CCNc1n[nH]c2ccc3nc(-c4cn(C5CN(c6n[nH]c7ccc8nc(-c9cn[nH]c9C(F)(F)F)c9c(c8c67)CCCC9)CCO5)nc4C(F)(F)F)c4c(c3c12)CCCC4
• InChI: InChI=1S/C44H43F6N13O/c1-61(2)16-15-51-41-35-30(55-58-41)13-11-28-33(35)22-7-3-6-10-25(22)38(54-28)27-20-63(60-40(27)44(48,49)50)32-21-62(17-18-64-32)42-36-31(56-59-42)14-12-29-34(36)23-8-4-5-9-24(23)37(53-29)26-19-52-57-39(26)43(45,46)47/h11-14,19-20,32H,3-10,15-18,21H2,1-2H3,(H,52,57)(H,56,59)(H2,51,55,58)
• InChIKey: RSMITDBCQAKKGB-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.91
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine?

The IUPAC name of N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine (CID 166867775) is N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine.

What is the SMILES notation for N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine?

The canonical SMILES for N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine is CN(C)CCNc1n[nH]c2ccc3nc(-c4cn(C5CN(c6n[nH]c7ccc8nc(-c9cn[nH]c9C(F)(F)F)c9c(c8c67)CCCC9)CCO5)nc4C(F)(F)F)c4c(c3c12)CCCC4.

What is the InChIKey of N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine?

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

What are the key properties of N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine?

N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine has a molecular weight of 883.91 g/mol, XLogP of 8.59, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[7-[3-(trifluoromethyl)-1-[4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholin-2-yl]pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]ethane-1,2-diamine is sourced from PubChem (CID 166867775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).