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

C29H25F3N6O2 — CID 58525131

IUPAC1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H25F3N6O2/c1-18(39)36-9-11-37(12-10-36)26-7-5-22(14-24(26)29(30,31)32)38-27(40)8-4-20-15-33-25-6-3-19(13-23(25)28(20)38)21-16-34-35(2)17-21/h3-8,13-17H,9-12H2,1-2H3
InChIKeyLIBSCVQIGYELMY-UHFFFAOYSA-N
MW546.55 g/mol
LogP4.63
Rot. Bonds3

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

1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525131) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58525131
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H25F3N6O2/c1-18(39)36-9-11-37(12-10-36)26-7-5-22(14-24(26)29(30,31)32)38-27(40)8-4-20-15-33-25-6-3-19(13-23(25)28(20)38)21-16-34-35(2)17-21/h3-8,13-17H,9-12H2,1-2H3
InChIKeyLIBSCVQIGYELMY-UHFFFAOYSA-N
XLogP4.63
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 58525131) is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is LIBSCVQIGYELMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-18(39)36-9-11-37(12-10-36)26-7-5-22(14-24(26)29(30,31)32)38-27(40)8-4-20-15-33-25-6-3-19(13-23(25)28(20)38)21-16-34-35(2)17-21/h3-8,13-17H,9-12H2,1-2H3.
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 546.55 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).