5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

C19H22F6N4O5 — CID 118746092

IUPAC5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cncc2c1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O.2C2HF3O2/c1-18-8-12(5-17-18)9-19-4-3-15-13(10-19)6-16-7-14(15)11-20-2;2*3-2(4,5)1(6)7/h5-8H,3-4,9-11H2,1-2H3;2*(H,6,7)
InChIKeyDIANOKWCNJPDET-UHFFFAOYSA-N
MW500.40 g/mol
LogP2.79
Rot. Bonds4

About 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746092) has the molecular formula C19H22F6N4O5 and a molecular weight of 500.40 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746092
Molecular FormulaC19H22F6N4O5
Molecular Weight500.40 g/mol
Exact Mass500.15
IUPAC Name5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCc1cncc2c1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O.2C2HF3O2/c1-18-8-12(5-17-18)9-19-4-3-15-13(10-19)6-16-7-14(15)11-20-2;2*3-2(4,5)1(6)7/h5-8H,3-4,9-11H2,1-2H3;2*(H,6,7)
InChIKeyDIANOKWCNJPDET-UHFFFAOYSA-N
XLogP2.79
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine
CID 97381908
5-(2-methylpropoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine
CID 97463731
N,N-dimethyl-2-[[7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]acetamide
CID 97463784
5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine
CID 97463800
5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746093
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180
5-(2-methylpropoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746389
N,N-dimethyl-2-[[7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746390
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 118747044
N,N-dimethyl-2-[[7-(oxolan-3-yl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747167
5-(Oxolan-3-ylmethyl)-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155823465
6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828186

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746092) is 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is COCc1cncc2c1CCN(Cc1cnn(C)c1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DIANOKWCNJPDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.2C2HF3O2/c1-18-8-12(5-17-18)9-19-4-3-15-13(10-19)6-16-7-14(15)11-20-2;2*3-2(4,5)1(6)7/h5-8H,3-4,9-11H2,1-2H3;2*(H,6,7).
What are the key properties of 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).