2-hydroxyethyl-[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

C29H30F3N5O5 — CID 87395521

IUPAC2-hydroxyethyl-[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([NH2+]CCO)c2ccccc2)CC4)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H29N5O3.C2HF3O2/c1-35-22-9-7-19(8-10-22)17-32-26-24(16-30-32)23-11-13-31(18-21(23)15-29-26)27(34)25(28-12-14-33)20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-10,15-16,25,28,33H,11-14,17-18H2,1H3;(H,6,7)
InChIKeyAXQRIFKRKUYFHY-UHFFFAOYSA-N
MW585.58 g/mol
LogP0.97
Rot. Bonds8

About 2-hydroxyethyl-[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

2-hydroxyethyl-[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 87395521) has the molecular formula C29H30F3N5O5 and a molecular weight of 585.58 g/mol. Its IUPAC name is 2-hydroxyethyl-[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 Name2-hydroxyethyl-[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 CID87395521
Molecular FormulaC29H30F3N5O5
Molecular Weight585.58 g/mol
Exact Mass585.22
IUPAC Name2-hydroxyethyl-[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([NH2+]CCO)c2ccccc2)CC4)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H29N5O3.C2HF3O2/c1-35-22-9-7-19(8-10-22)17-32-26-24(16-30-32)23-11-13-31(18-21(23)15-29-26)27(34)25(28-12-14-33)20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-10,15-16,25,28,33H,11-14,17-18H2,1H3;(H,6,7)
InChIKeyAXQRIFKRKUYFHY-UHFFFAOYSA-N
XLogP0.97
TPSA137.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-hydroxyethyl-[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

2-(2,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162664064
2-(3,4-difluorophenyl)-1-[4-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162672957
2-(4-fluorophenyl)-N-(2-(4-(4-(4-methoxyphenyl)piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)acetamide
CID 42099753
N-(2-(4-((4-fluorobenzyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-3-(4-methoxyphenyl)propanamide
CID 44054839
N-[(4-Methoxyphenyl)methyl]-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-D]pyrimidin-4-YL]piperidine-3-carboxamide
CID 50819661
3-(4-Methoxyphenyl)-N-{1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-A]pyridin-3-YL]piperidin-4-YL}propanamide
CID 53203566
2-(4-Methoxyphenyl)-N-{1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-A]pyridin-3-YL]piperidin-4-YL}acetamide
CID 83274839
4-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]isoquinoline;bis(2,2,2-trifluoroacetic acid)
CID 57339390
2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
CID 92603540
3-(4-methoxyphenyl)-N-(2-(4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)propanamide
CID 42099766
3-(4-methoxyphenyl)-N-(2-(4-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)propanamide
CID 42099767
2-(4-methoxyphenyl)-N-(1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl)acetamide
CID 134798419

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[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 2-hydroxyethyl-[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 87395521) is 2-hydroxyethyl-[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 2-hydroxyethyl-[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 2-hydroxyethyl-[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([NH2+]CCO)c2ccccc2)CC4)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-hydroxyethyl-[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 AXQRIFKRKUYFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.C2HF3O2/c1-35-22-9-7-19(8-10-22)17-32-26-24(16-30-32)23-11-13-31(18-21(23)15-29-26)27(34)25(28-12-14-33)20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-10,15-16,25,28,33H,11-14,17-18H2,1H3;(H,6,7).
What are the key properties of 2-hydroxyethyl-[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?
2-hydroxyethyl-[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 585.58 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[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 87395521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).