5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate

C45H41F3N8O9S — CID 160655073

IUPAC5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3ncccc3c(NCc3ccc(=O)[nH]c3)n2)cc1OC.COc1ccc(-c2cc3ncccc3c(OS(=O)(=O)C(F)(F)F)n2)cc1OC.NCc1ccc(=O)[nH]c1
InChIInChI=1S/C22H20N4O3.C17H13F3N2O5S.C6H8N2O/c1-28-19-7-6-15(10-20(19)29-2)17-11-18-16(4-3-9-23-18)22(26-17)25-13-14-5-8-21(27)24-12-14;1-25-14-6-5-10(8-15(14)26-2)12-9-13-11(4-3-7-21-13)16(22-12)27-28(23,24)17(18,19)20;7-3-5-1-2-6(9)8-4-5/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26);3-9H,1-2H3;1-2,4H,3,7H2,(H,8,9)
InChIKeyRKXYWLSDPGTACW-UHFFFAOYSA-N
MW926.93 g/mol
LogP6.99
Rot. Bonds12

About 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate

5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate (PubChem CID 160655073) has the molecular formula C45H41F3N8O9S and a molecular weight of 926.93 g/mol. Its IUPAC name is 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate
PubChem CID160655073
Molecular FormulaC45H41F3N8O9S
Molecular Weight926.93 g/mol
Exact Mass926.27
IUPAC Name5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3ncccc3c(NCc3ccc(=O)[nH]c3)n2)cc1OC.COc1ccc(-c2cc3ncccc3c(OS(=O)(=O)C(F)(F)F)n2)cc1OC.NCc1ccc(=O)[nH]c1
InChIInChI=1S/C22H20N4O3.C17H13F3N2O5S.C6H8N2O/c1-28-19-7-6-15(10-20(19)29-2)17-11-18-16(4-3-9-23-18)22(26-17)25-13-14-5-8-21(27)24-12-14;1-25-14-6-5-10(8-15(14)26-2)12-9-13-11(4-3-7-21-13)16(22-12)27-28(23,24)17(18,19)20;7-3-5-1-2-6(9)8-4-5/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26);3-9H,1-2H3;1-2,4H,3,7H2,(H,8,9)
InChIKeyRKXYWLSDPGTACW-UHFFFAOYSA-N
XLogP6.99
TPSA235.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.93
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

6,7-dimethoxy-2-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2,2,2-trifluoroacetic acid
CID 44532549
5-[[[7-[3-Methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]-1,2-oxazol-3-one
CID 53341078
N-[2-[[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]amino]ethyl]acetamide
CID 74538998
3-[[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-3H-pyridin-6-one
CID 76016088
3-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-3H-pyridin-6-one
CID 76687122
5-[[[7-[3-Methoxy-4-(oxan-4-yloxy)phenyl]-1,6-naphthyridin-5-yl]amino]methyl]piperidin-2-one
CID 91801278
5-{[7-(3,4,5-Trimethoxy-phenyl)-[1,6]naphthyridine-5-ylamino]-methyl}-1H-pyridine-2-one
CID 53341032
5-({7-[3-Methoxy-4-(tetrahydro-pyran-4-yloxy)-phenyl]-[1,6]naphthyridine-5-ylamino}-methyl)-1H-pyridine-2-one
CID 58071878
5-{[7-(3,4-Dimethoxy-phenyl)-[1,6]naphthyridine-5-ylamino]-methyl}-1H-pyridine-2-one
CID 58071932
7-(3,4-dimethoxyphenyl)-N-[[(3S)-3-fluoropiperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 66555866
3-[[7-(3,4-Dimethoxyphenyl)-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]propanamide;3-methyl-5-(pyridin-4-ylmethylamino)-7-[3-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 66889182
7-(3,4-dimethoxyphenyl)-N-[(3-fluoropiperidin-3-yl)methyl]pyrido[3,4-b]pyrazin-5-amine
CID 68290346

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate?
The IUPAC name of 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate (CID 160655073) is 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate is COc1ccc(-c2cc3ncccc3c(NCc3ccc(=O)[nH]c3)n2)cc1OC.COc1ccc(-c2cc3ncccc3c(OS(=O)(=O)C(F)(F)F)n2)cc1OC.NCc1ccc(=O)[nH]c1.
What is the InChIKey of 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate?
The InChIKey is RKXYWLSDPGTACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3.C17H13F3N2O5S.C6H8N2O/c1-28-19-7-6-15(10-20(19)29-2)17-11-18-16(4-3-9-23-18)22(26-17)25-13-14-5-8-21(27)24-12-14;1-25-14-6-5-10(8-15(14)26-2)12-9-13-11(4-3-7-21-13)16(22-12)27-28(23,24)17(18,19)20;7-3-5-1-2-6(9)8-4-5/h3-12H,13H2,1-2H3,(H,24,27)(H,25,26);3-9H,1-2H3;1-2,4H,3,7H2,(H,8,9).
What are the key properties of 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate?
5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate has a molecular weight of 926.93 g/mol, XLogP of 6.99, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1H-pyridin-2-one;5-[[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]amino]methyl]-1H-pyridin-2-one;[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 160655073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).