2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate

C29H28F3N5O4 — CID 67542261

IUPAC2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)C(NCCOC(=O)C(F)(F)F)c2ccccc2)CC4)cc1
InChIInChI=1S/C29H28F3N5O4/c1-40-22-9-7-19(8-10-22)17-37-26-24(16-35-37)23-11-13-36(18-21(23)15-34-26)27(38)25(20-5-3-2-4-6-20)33-12-14-41-28(39)29(30,31)32/h2-10,15-16,25,33H,11-14,17-18H2,1H3
InChIKeyZXKYOHOMMIHYAG-UHFFFAOYSA-N
MW567.57 g/mol
LogP3.81
Rot. Bonds9

About 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate

2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate (PubChem CID 67542261) has the molecular formula C29H28F3N5O4 and a molecular weight of 567.57 g/mol. Its IUPAC name is 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate
PubChem CID67542261
Molecular FormulaC29H28F3N5O4
Molecular Weight567.57 g/mol
Exact Mass567.21
IUPAC Name2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)C(NCCOC(=O)C(F)(F)F)c2ccccc2)CC4)cc1
InChIInChI=1S/C29H28F3N5O4/c1-40-22-9-7-19(8-10-22)17-37-26-24(16-35-37)23-11-13-36(18-21(23)15-34-26)27(38)25(20-5-3-2-4-6-20)33-12-14-41-28(39)29(30,31)32/h2-10,15-16,25,33H,11-14,17-18H2,1H3
InChIKeyZXKYOHOMMIHYAG-UHFFFAOYSA-N
XLogP3.81
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate (CID 67542261) is 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate is COc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)C(NCCOC(=O)C(F)(F)F)c2ccccc2)CC4)cc1.
What is the InChIKey of 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate?
The InChIKey is ZXKYOHOMMIHYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O4/c1-40-22-9-7-19(8-10-22)17-37-26-24(16-35-37)23-11-13-36(18-21(23)15-34-26)27(38)25(20-5-3-2-4-6-20)33-12-14-41-28(39)29(30,31)32/h2-10,15-16,25,33H,11-14,17-18H2,1H3.
What are the key properties of 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate?
2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate has a molecular weight of 567.57 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]amino]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 67542261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).