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

C30H27F3N6O2 — CID 58525124

IUPAC1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N6O2/c1-2-3-27(40)38-12-10-37(11-13-38)26-8-6-22(15-24(26)30(31,32)33)39-28(41)9-5-20-16-34-25-7-4-19(14-23(25)29(20)39)21-17-35-36-18-21/h4-9,14-18H,2-3,10-13H2,1H3,(H,35,36)
InChIKeyNHIHOQREKPLGIM-UHFFFAOYSA-N
MW560.58 g/mol
LogP5.40
Rot. Bonds5

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

1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525124) has the molecular formula C30H27F3N6O2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58525124
Molecular FormulaC30H27F3N6O2
Molecular Weight560.58 g/mol
Exact Mass560.21
IUPAC Name1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H27F3N6O2/c1-2-3-27(40)38-12-10-37(11-13-38)26-8-6-22(15-24(26)30(31,32)33)39-28(41)9-5-20-16-34-25-7-4-19(14-23(25)29(20)39)21-17-35-36-18-21/h4-9,14-18H,2-3,10-13H2,1H3,(H,35,36)
InChIKeyNHIHOQREKPLGIM-UHFFFAOYSA-N
XLogP5.40
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 55.40
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-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 58525124) is 1-[4-(4-butanoylpiperazin-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-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is CCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is NHIHOQREKPLGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2/c1-2-3-27(40)38-12-10-37(11-13-38)26-8-6-22(15-24(26)30(31,32)33)39-28(41)9-5-20-16-34-25-7-4-19(14-23(25)29(20)39)21-17-35-36-18-21/h4-9,14-18H,2-3,10-13H2,1H3,(H,35,36).
What are the key properties of 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 560.58 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).