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

C27H26F3N5O4 — CID 86645580

IUPAC[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)[C@@H]([NH3+])c2ccccc2)CC4)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H25N5O2.C2HF3O2/c1-32-20-9-7-17(8-10-20)15-30-24-22(14-28-30)21-11-12-29(16-19(21)13-27-24)25(31)23(26)18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-10,13-14,23H,11-12,15-16,26H2,1H3;(H,6,7)/t23-;/m0./s1
InChIKeyJMUYGHDGMZNSEW-BQAIUKQQSA-N
MW541.53 g/mol
LogP1.65
Rot. Bonds5

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

[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate (PubChem CID 86645580) has the molecular formula C27H26F3N5O4 and a molecular weight of 541.53 g/mol. Its IUPAC name is [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate
PubChem CID86645580
Molecular FormulaC27H26F3N5O4
Molecular Weight541.53 g/mol
Exact Mass541.19
IUPAC Name[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)[C@@H]([NH3+])c2ccccc2)CC4)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H25N5O2.C2HF3O2/c1-32-20-9-7-17(8-10-20)15-30-24-22(14-28-30)21-11-12-29(16-19(21)13-27-24)25(31)23(26)18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-10,13-14,23H,11-12,15-16,26H2,1H3;(H,6,7)/t23-;/m0./s1
InChIKeyJMUYGHDGMZNSEW-BQAIUKQQSA-N
XLogP1.65
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one
CID 73441661
N-[4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
CID 46206810
1-{4-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidino}-2-(dimethylamino)-1-ethanone
CID 22347329
Chmfl-flt3-122
CID 121513893
(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 122432619
2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
CID 122432643
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one
CID 122432853
(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 127039301
(2R,3R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 127039970
(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 127039971
(2R)-2-amino-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methylpentan-1-one
CID 127040640
3,4-dihydroisoquinolin-2(1H)-yl[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1111155

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate (CID 86645580) is [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate is COc1ccc(Cn2ncc3c4c(cnc32)CN(C(=O)[C@@H]([NH3+])c2ccccc2)CC4)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is JMUYGHDGMZNSEW-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H25N5O2.C2HF3O2/c1-32-20-9-7-17(8-10-20)15-30-24-22(14-28-30)21-11-12-29(16-19(21)13-27-24)25(31)23(26)18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-10,13-14,23H,11-12,15-16,26H2,1H3;(H,6,7)/t23-;/m0./s1.
What are the key properties of [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate?
[(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 541.53 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[3-[(4-methoxyphenyl)methyl]-8,9-dihydro-6H-pyrazolo[4,3-f][2,7]naphthyridin-7-yl]-2-oxo-1-phenylethyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 86645580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).