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

C22H26F6N4O5 — CID 118746093

IUPAC5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCc3c(COCC4CC4)cncc3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.2C2HF3O2/c1-21-9-15(6-20-21)10-22-5-4-18-16(11-22)7-19-8-17(18)13-23-12-14-2-3-14;2*3-2(4,5)1(6)7/h6-9,14H,2-5,10-13H2,1H3;2*(H,6,7)
InChIKeyLSQOFUURICZWDK-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.57
Rot. Bonds6

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

5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746093) has the molecular formula C22H26F6N4O5 and a molecular weight of 540.46 g/mol. Its IUPAC name is 5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746093
Molecular FormulaC22H26F6N4O5
Molecular Weight540.46 g/mol
Exact Mass540.18
IUPAC Name5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCc3c(COCC4CC4)cncc3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.2C2HF3O2/c1-21-9-15(6-20-21)10-22-5-4-18-16(11-22)7-19-8-17(18)13-23-12-14-2-3-14;2*3-2(4,5)1(6)7/h6-9,14H,2-5,10-13H2,1H3;2*(H,6,7)
InChIKeyLSQOFUURICZWDK-UHFFFAOYSA-N
XLogP3.57
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.57
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-(methoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746092
2-(cyclopropylmethyl)-4-(ethoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746224
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
4-(cyclopropylmethoxymethyl)-2-ethyl-6-(pyridin-4-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746927
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
4-(cyclopropylmethoxymethyl)-1-methyl-6-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 118747150
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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (CID 118746093) is 5-(cyclopropylmethoxymethyl)-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-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCc3c(COCC4CC4)cncc3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSQOFUURICZWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.2C2HF3O2/c1-21-9-15(6-20-21)10-22-5-4-18-16(11-22)7-19-8-17(18)13-23-12-14-2-3-14;2*3-2(4,5)1(6)7/h6-9,14H,2-5,10-13H2,1H3;2*(H,6,7).
What are the key properties of 5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).