9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C39H31F3N6O2 — CID 58525215

IUPAC9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCc1[nH]nc2ccc(-c3ccc4ncc5ccc(=O)n(-c6ccc(-c7ccc(C(=O)N8CCN(C)CC8)cc7)c(C(F)(F)F)c6)c5c4c3)cc12
InChIInChI=1S/C39H31F3N6O2/c1-23-31-19-26(8-13-35(31)45-44-23)27-7-12-34-32(20-27)37-28(22-43-34)9-14-36(49)48(37)29-10-11-30(33(21-29)39(40,41)42)24-3-5-25(6-4-24)38(50)47-17-15-46(2)16-18-47/h3-14,19-22H,15-18H2,1-2H3,(H,44,45)
InChIKeyXPHFVJJBOKLDPA-UHFFFAOYSA-N
MW672.71 g/mol
LogP7.46
Rot. Bonds4

About 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525215) has the molecular formula C39H31F3N6O2 and a molecular weight of 672.71 g/mol. Its IUPAC name is 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID58525215
Molecular FormulaC39H31F3N6O2
Molecular Weight672.71 g/mol
Exact Mass672.25
IUPAC Name9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCc1[nH]nc2ccc(-c3ccc4ncc5ccc(=O)n(-c6ccc(-c7ccc(C(=O)N8CCN(C)CC8)cc7)c(C(F)(F)F)c6)c5c4c3)cc12
InChIInChI=1S/C39H31F3N6O2/c1-23-31-19-26(8-13-35(31)45-44-23)27-7-12-34-32(20-27)37-28(22-43-34)9-14-36(49)48(37)29-10-11-30(33(21-29)39(40,41)42)24-3-5-25(6-4-24)38(50)47-17-15-46(2)16-18-47/h3-14,19-22H,15-18H2,1-2H3,(H,44,45)
InChIKeyXPHFVJJBOKLDPA-UHFFFAOYSA-N
XLogP7.46
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

c-Met Inhibitor D6808
CID 165437862
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 165430631
N-(6-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458694
N-(5-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381061
4-[2-methyl-4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 53308042
3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1H-quinolin-2-one
CID 11249157
3-(5-((4-acetylpiperazin-1-yl)methyl)-1H-indol-2-yl)-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 44419986
3-((3-(6-Methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzamide
CID 46907143
1-[4-[4-(4-Methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 49781042
1-[4-[4-[4-[2-(1H-indazol-6-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798386
1-[4-[4-[4-[2-(1H-indazol-5-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798426

Frequently Asked Questions

What is the IUPAC name of 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525215) is 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is Cc1[nH]nc2ccc(-c3ccc4ncc5ccc(=O)n(-c6ccc(-c7ccc(C(=O)N8CCN(C)CC8)cc7)c(C(F)(F)F)c6)c5c4c3)cc12.
What is the InChIKey of 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is XPHFVJJBOKLDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N6O2/c1-23-31-19-26(8-13-35(31)45-44-23)27-7-12-34-32(20-27)37-28(22-43-34)9-14-36(49)48(37)29-10-11-30(33(21-29)39(40,41)42)24-3-5-25(6-4-24)38(50)47-17-15-46(2)16-18-47/h3-14,19-22H,15-18H2,1-2H3,(H,44,45).
What are the key properties of 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 672.71 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methyl-2H-indazol-5-yl)-1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).