[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone

C29H33F3N8O — CID 155151738

IUPAC[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
SMILESCN1CCN(C2CCN(C(=O)c3n[nH]c4ccc5nc(-c6cn[nH]c6C(F)(F)F)c6c(c5c34)CCCC6)CC2)CC1
InChIInChI=1S/C29H33F3N8O/c1-38-12-14-39(15-13-38)17-8-10-40(11-9-17)28(41)26-24-22(35-36-26)7-6-21-23(24)18-4-2-3-5-19(18)25(34-21)20-16-33-37-27(20)29(30,31)32/h6-7,16-17H,2-5,8-15H2,1H3,(H,33,37)(H,35,36)
InChIKeyJNGHRUPANYIHFZ-UHFFFAOYSA-N
MW566.63 g/mol
LogP4.25
Rot. Bonds3

About [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone

[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone (PubChem CID 155151738) has the molecular formula C29H33F3N8O and a molecular weight of 566.63 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
PubChem CID155151738
Molecular FormulaC29H33F3N8O
Molecular Weight566.63 g/mol
Exact Mass566.27
IUPAC Name[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone
SMILESCN1CCN(C2CCN(C(=O)c3n[nH]c4ccc5nc(-c6cn[nH]c6C(F)(F)F)c6c(c5c34)CCCC6)CC2)CC1
InChIInChI=1S/C29H33F3N8O/c1-38-12-14-39(15-13-38)17-8-10-40(11-9-17)28(41)26-24-22(35-36-26)7-6-21-23(24)18-4-2-3-5-19(18)25(34-21)20-16-33-37-27(20)29(30,31)32/h6-7,16-17H,2-5,8-15H2,1H3,(H,33,37)(H,35,36)
InChIKeyJNGHRUPANYIHFZ-UHFFFAOYSA-N
XLogP4.25
TPSA97.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone (CID 155151738) is [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone is CN1CCN(C2CCN(C(=O)c3n[nH]c4ccc5nc(-c6cn[nH]c6C(F)(F)F)c6c(c5c34)CCCC6)CC2)CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?
The InChIKey is JNGHRUPANYIHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O/c1-38-12-14-39(15-13-38)17-8-10-40(11-9-17)28(41)26-24-22(35-36-26)7-6-21-23(24)18-4-2-3-5-19(18)25(34-21)20-16-33-37-27(20)29(30,31)32/h6-7,16-17H,2-5,8-15H2,1H3,(H,33,37)(H,35,36).
What are the key properties of [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone?
[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone has a molecular weight of 566.63 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)piperidin-1-yl]-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]methanone is sourced from PubChem (CID 155151738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).