1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C28H23F3N6O2 — CID 46190795

IUPAC1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H23F3N6O2/c1-17(38)35-8-10-36(11-9-35)25-6-4-21(13-23(25)28(29,30)31)37-26(39)7-3-19-14-32-24-5-2-18(12-22(24)27(19)37)20-15-33-34-16-20/h2-7,12-16H,8-11H2,1H3,(H,33,34)
InChIKeyGKOAVMAPKKMHGB-UHFFFAOYSA-N
MW532.53 g/mol
LogP4.62
Rot. Bonds3

About 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 46190795) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID46190795
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H23F3N6O2/c1-17(38)35-8-10-36(11-9-35)25-6-4-21(13-23(25)28(29,30)31)37-26(39)7-3-19-14-32-24-5-2-18(12-22(24)27(19)37)20-15-33-34-16-20/h2-7,12-16H,8-11H2,1H3,(H,33,34)
InChIKeyGKOAVMAPKKMHGB-UHFFFAOYSA-N
XLogP4.62
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 46190795) is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is GKOAVMAPKKMHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-17(38)35-8-10-36(11-9-35)25-6-4-21(13-23(25)28(29,30)31)37-26(39)7-3-19-14-32-24-5-2-18(12-22(24)27(19)37)20-15-33-34-16-20/h2-7,12-16H,8-11H2,1H3,(H,33,34).
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 532.53 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46190795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).