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

C26H21F3N6O — CID 58525157

IUPAC1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)21-12-19(3-5-23(21)34-9-7-30-8-10-34)35-24(36)6-2-17-13-31-22-4-1-16(11-20(22)25(17)35)18-14-32-33-15-18/h1-6,11-15,30H,7-10H2,(H,32,33)
InChIKeyLPVVLCPXKOZABY-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.36
Rot. Bonds3

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

1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525157) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58525157
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)21-12-19(3-5-23(21)34-9-7-30-8-10-34)35-24(36)6-2-17-13-31-22-4-1-16(11-20(22)25(17)35)18-14-32-33-15-18/h1-6,11-15,30H,7-10H2,(H,32,33)
InChIKeyLPVVLCPXKOZABY-UHFFFAOYSA-N
XLogP4.36
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
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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Related Compounds

Camizestrant
CID 134453496
c-Met Inhibitor D6808
CID 165437862
1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 51351159
3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-yl)-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 16049816
6-[(6S,8R)-7-(2,2-difluoroethyl)-6,8-dimethyl-8,9-dihydro-3H-pyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453542
6-[(6S,8S)-7-(2,2-difluoroethyl)-8-(difluoromethyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453552
6-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453567
6-[(6S)-8,8-dimethyl-7-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453570
5-fluoro-N-[1-(3-fluoropropyl)azetidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,3-trifluoropropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]pyridin-3-amine
CID 134453571
6-[(6S)-7-(2,2-difluoroethyl)-8,8-dimethyl-6,9-dihydro-3H-pyrazolo[4,3-f]isoquinolin-6-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyridin-3-amine
CID 134453572
US10131663, Example 25
CID 134459023
US10131663, Example 30
CID 134459046

Frequently Asked Questions

What is the IUPAC name of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 58525157) is 1-[4-piperazin-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-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is LPVVLCPXKOZABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c27-26(28,29)21-12-19(3-5-23(21)34-9-7-30-8-10-34)35-24(36)6-2-17-13-31-22-4-1-16(11-20(22)25(17)35)18-14-32-33-15-18/h1-6,11-15,30H,7-10H2,(H,32,33).
What are the key properties of 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 490.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).