N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide

C29H31F3N6O — CID 156598095

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide (PubChem CID 156598095) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
• PubChem CID: 156598095
• Molecular Formula: C29H31F3N6O
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H31F3N6O/c1-2-37-11-13-38(14-12-37)17-18-7-8-19(15-23(18)29(30,31)32)34-28(39)27-21-6-4-3-5-20(21)26-22-16-33-36-24(22)9-10-25(26)35-27/h7-10,15-16H,2-6,11-14,17H2,1H3,(H,33,36)(H,34,39)
• InChIKey: OUHMHUJOCKXMKT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?

The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide (CID 156598095) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide.

What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?

The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?

The InChIKey is OUHMHUJOCKXMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-2-37-11-13-38(14-12-37)17-18-7-8-19(15-23(18)29(30,31)32)34-28(39)27-21-6-4-3-5-20(21)26-22-16-33-36-24(22)9-10-25(26)35-27/h7-10,15-16H,2-6,11-14,17H2,1H3,(H,33,36)(H,34,39).

What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide is sourced from PubChem (CID 156598095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).