3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate

C29H37F3N6O7 — CID 87209945

IUPAC3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate
SMILESCCOc1cc2n(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)nc(N)[n+]2cc1C(=O)NC.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H36N6O5.C2HF3O2/c1-7-38-22-14-23-32(15-18(22)25(35)29-5)26(28)30-33(23)16-21(34)17-12-19(27(2,3)4)24(36-6)20(13-17)31-8-10-37-11-9-31;3-2(4,5)1(6)7/h12-15H,7-11,16H2,1-6H3,(H2-,28,29,30,35);(H,6,7)
InChIKeyZPVDWSDTUHFVOE-UHFFFAOYSA-N
MW638.64 g/mol
LogP1.29
Rot. Bonds8

About 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate

3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate (PubChem CID 87209945) has the molecular formula C29H37F3N6O7 and a molecular weight of 638.64 g/mol. Its IUPAC name is 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate
PubChem CID87209945
Molecular FormulaC29H37F3N6O7
Molecular Weight638.64 g/mol
Exact Mass638.27
IUPAC Name3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate
SMILESCCOc1cc2n(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)nc(N)[n+]2cc1C(=O)NC.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H36N6O5.C2HF3O2/c1-7-38-22-14-23-32(15-18(22)25(35)29-5)26(28)30-33(23)16-21(34)17-12-19(27(2,3)4)24(36-6)20(13-17)31-8-10-37-11-9-31;3-2(4,5)1(6)7/h12-15H,7-11,16H2,1-6H3,(H2-,28,29,30,35);(H,6,7)
InChIKeyZPVDWSDTUHFVOE-UHFFFAOYSA-N
XLogP1.29
TPSA165.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

7-amino-6-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-ethoxy-N-methylpyrrolo[3,4-b]pyridine-2-carboxamide
CID 91469781
2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
CID 58136993
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941396
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466367
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941398
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466211
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(8-cyclopropyl-6-ethoxy-3-imino-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941631
2-(3-amino-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone;2,2,2-trifluoroacetate
CID 87210009
2-[2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 67138274
2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137369
2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-chloro-N,N-diethyl-3-imino-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 66941346
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone
CID 66550032

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate (CID 87209945) is 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate is CCOc1cc2n(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)nc(N)[n+]2cc1C(=O)NC.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is ZPVDWSDTUHFVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5.C2HF3O2/c1-7-38-22-14-23-32(15-18(22)25(35)29-5)26(28)30-33(23)16-21(34)17-12-19(27(2,3)4)24(36-6)20(13-17)31-8-10-37-11-9-31;3-2(4,5)1(6)7/h12-15H,7-11,16H2,1-6H3,(H2-,28,29,30,35);(H,6,7).
What are the key properties of 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate?
3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 638.64 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87209945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).