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

C27H27F3N6O — CID 156597493

IUPACN-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N6O/c1-35-10-12-36(13-11-35)23-9-6-16(14-20(23)27(28,29)30)32-26(37)25-18-5-3-2-4-17(18)24-19-15-31-34-21(19)7-8-22(24)33-25/h6-9,14-15H,2-5,10-13H2,1H3,(H,31,34)(H,32,37)
InChIKeyLYCAZXFJGHBOHN-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.01
Rot. Bonds3

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

N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide (PubChem CID 156597493) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
PubChem CID156597493
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC NameN-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N6O/c1-35-10-12-36(13-11-35)23-9-6-16(14-20(23)27(28,29)30)32-26(37)25-18-5-3-2-4-17(18)24-19-15-31-34-21(19)7-8-22(24)33-25/h6-9,14-15H,2-5,10-13H2,1H3,(H,31,34)(H,32,37)
InChIKeyLYCAZXFJGHBOHN-UHFFFAOYSA-N
XLogP5.01
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide (CID 156597493) is N-[4-(4-methylpiperazin-1-yl)-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-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide is CN1CCN(c2ccc(NC(=O)c3nc4ccc5[nH]ncc5c4c4c3CCCC4)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?
The InChIKey is LYCAZXFJGHBOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-35-10-12-36(13-11-35)23-9-6-16(14-20(23)27(28,29)30)32-26(37)25-18-5-3-2-4-17(18)24-19-15-31-34-21(19)7-8-22(24)33-25/h6-9,14-15H,2-5,10-13H2,1H3,(H,31,34)(H,32,37).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?
N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide is sourced from PubChem (CID 156597493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).