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

C34H29F3N6O2 — CID 58525050

IUPAC9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7n[nH]c(C)c7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H29F3N6O2/c1-3-31(44)42-14-12-41(13-15-42)30-10-7-24(18-27(30)34(35,36)37)43-32(45)11-6-23-19-38-28-8-4-22(17-26(28)33(23)43)21-5-9-29-25(16-21)20(2)39-40-29/h4-11,16-19H,3,12-15H2,1-2H3,(H,39,40)
InChIKeyQBQYISNZNMCDEL-UHFFFAOYSA-N
MW610.64 g/mol
LogP6.47
Rot. Bonds4

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

9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525050) has the molecular formula C34H29F3N6O2 and a molecular weight of 610.64 g/mol. Its IUPAC name is 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID58525050
Molecular FormulaC34H29F3N6O2
Molecular Weight610.64 g/mol
Exact Mass610.23
IUPAC Name9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7n[nH]c(C)c7c6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H29F3N6O2/c1-3-31(44)42-14-12-41(13-15-42)30-10-7-24(18-27(30)34(35,36)37)43-32(45)11-6-23-19-38-28-8-4-22(17-26(28)33(23)43)21-5-9-29-25(16-21)20(2)39-40-29/h4-11,16-19H,3,12-15H2,1-2H3,(H,39,40)
InChIKeyQBQYISNZNMCDEL-UHFFFAOYSA-N
XLogP6.47
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 56.47
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 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525050) is 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-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-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc7n[nH]c(C)c7c6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is QBQYISNZNMCDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N6O2/c1-3-31(44)42-14-12-41(13-15-42)30-10-7-24(18-27(30)34(35,36)37)43-32(45)11-6-23-19-38-28-8-4-22(17-26(28)33(23)43)21-5-9-29-25(16-21)20(2)39-40-29/h4-11,16-19H,3,12-15H2,1-2H3,(H,39,40).
What are the key properties of 9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(3-methyl-2H-indazol-5-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 610.64 g/mol, XLogP of 6.47, 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-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).