1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide

C119H96F6N18O6 — CID 159408691

IUPAC1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc2C(F)(F)F)CC1.CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1.Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C
InChIInChI=1S/C35H29F3N6O2.C29H25F3N6O2.C29H21N3O.C26H21N3O/c1-43-14-12-26(13-15-43)42-34(46)22-4-2-21(3-5-22)28-9-8-27(17-30(28)35(36,37)38)44-32(45)11-7-24-18-39-31-10-6-23(16-29(31)33(24)44)25-19-40-41-20-25;1-18(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;1-18-7-10-24(13-19(18)2)32-28(33)12-9-22-16-31-27-11-8-20(15-25(27)29(22)32)23-14-21-5-3-4-6-26(21)30-17-23;1-16-4-9-22(12-17(16)2)29-25(30)11-8-21-15-28-24-10-7-19(13-23(24)26(21)29)20-6-5-18(3)27-14-20/h2-11,16-20,26H,12-15H2,1H3,(H,40,41)(H,42,46);3-8,13-17H,9-12H2,1-2H3;3-17H,1-2H3;4-15H,1-3H3
InChIKeyLOHJJHPRZJEGBP-UHFFFAOYSA-N
MW1988.18 g/mol
LogP22.96
Rot. Bonds12

About 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide

1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 159408691) has the molecular formula C119H96F6N18O6 and a molecular weight of 1988.18 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;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
PubChem CID159408691
Molecular FormulaC119H96F6N18O6
Molecular Weight1988.18 g/mol
Exact Mass1986.77
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc2C(F)(F)F)CC1.CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1.Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C
InChIInChI=1S/C35H29F3N6O2.C29H25F3N6O2.C29H21N3O.C26H21N3O/c1-43-14-12-26(13-15-43)42-34(46)22-4-2-21(3-5-22)28-9-8-27(17-30(28)35(36,37)38)44-32(45)11-7-24-18-39-31-10-6-23(16-29(31)33(24)44)25-19-40-41-20-25;1-18(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;1-18-7-10-24(13-19(18)2)32-28(33)12-9-22-16-31-27-11-8-20(15-25(27)29(22)32)23-14-21-5-3-4-6-26(21)30-17-23;1-16-4-9-22(12-17(16)2)29-25(30)11-8-21-15-28-24-10-7-19(13-23(24)26(21)29)20-6-5-18(3)27-14-20/h2-11,16-20,26H,12-15H2,1H3,(H,40,41)(H,42,46);3-8,13-17H,9-12H2,1-2H3;3-17H,1-2H3;4-15H,1-3H3
InChIKeyLOHJJHPRZJEGBP-UHFFFAOYSA-N
XLogP22.96
TPSA267.73 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001988.18
LogP ≤ 522.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
CID 56666496
N-methyl-4-[6-oxo-1-[2-[3-(1-piperidin-4-ylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168273686
4-[2-methyl-4-[9-(1-methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56673418
4-[2-methyl-4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56676727
N-methyl-4-[6-oxo-1-[2-[3-(1H-pyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168293336
6-[2-[9-[6-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923489
2-(2,6-dioxopiperidin-3-yl)-6-[2-[9-[6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-pyridinyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923669
6-[2-[9-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924072
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-7-carboxamide
CID 154629973
6-[2-[9-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 172444336
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
CID 156598095

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;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide?
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;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide (CID 159408691) is 1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide.
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;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide?
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;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide is CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc2C(F)(F)F)CC1.CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1.Cc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(C)c(C)c5)c4c3c2)cn1.Cc1ccc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1C.
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;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LOHJJHPRZJEGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O2.C29H25F3N6O2.C29H21N3O.C26H21N3O/c1-43-14-12-26(13-15-43)42-34(46)22-4-2-21(3-5-22)28-9-8-27(17-30(28)35(36,37)38)44-32(45)11-7-24-18-39-31-10-6-23(16-29(31)33(24)44)25-19-40-41-20-25;1-18(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;1-18-7-10-24(13-19(18)2)32-28(33)12-9-22-16-31-27-11-8-20(15-25(27)29(22)32)23-14-21-5-3-4-6-26(21)30-17-23;1-16-4-9-22(12-17(16)2)29-25(30)11-8-21-15-28-24-10-7-19(13-23(24)26(21)29)20-6-5-18(3)27-14-20/h2-11,16-20,26H,12-15H2,1H3,(H,40,41)(H,42,46);3-8,13-17H,9-12H2,1-2H3;3-17H,1-2H3;4-15H,1-3H3.
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-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide?
1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1988.18 g/mol, XLogP of 22.96, 12 rotatable bonds, 2 hydrogen bond donors, and 21 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;1-(3,4-dimethylphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one;1-(3,4-dimethylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159408691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).