3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid

C23H22F3N3O4 — CID 118742816

IUPAC3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(C(=O)N2CCc3c(COCC4CC4)cncc3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O2.C2HF3O2/c22-9-16-2-1-3-17(8-16)21(25)24-7-6-20-18(12-24)10-23-11-19(20)14-26-13-15-4-5-15;3-2(4,5)1(6)7/h1-3,8,10-11,15H,4-7,12-14H2;(H,6,7)
InChIKeyKFEZCMLTNJDCHJ-UHFFFAOYSA-N
MW461.44 g/mol
LogP3.71
Rot. Bonds5

About 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 118742816) has the molecular formula C23H22F3N3O4 and a molecular weight of 461.44 g/mol. Its IUPAC name is 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID118742816
Molecular FormulaC23H22F3N3O4
Molecular Weight461.44 g/mol
Exact Mass461.16
IUPAC Name3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(C(=O)N2CCc3c(COCC4CC4)cncc3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O2.C2HF3O2/c22-9-16-2-1-3-17(8-16)21(25)24-7-6-20-18(12-24)10-23-11-19(20)14-26-13-15-4-5-15;3-2(4,5)1(6)7/h1-3,8,10-11,15H,4-7,12-14H2;(H,6,7)
InChIKeyKFEZCMLTNJDCHJ-UHFFFAOYSA-N
XLogP3.71
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile
CID 97463815
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672953
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-3-ylmethanone
CID 97463807
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 155878126
5-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688737
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone
CID 97463814
cyclopent-3-en-1-yl-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone
CID 124803044
5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846246
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(4-methylcyclohexyl)methanone
CID 131689608
3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826687
1-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-3-methylsulfonylpropan-1-one
CID 131689668

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 118742816) is 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(C(=O)N2CCc3c(COCC4CC4)cncc3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is KFEZCMLTNJDCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.C2HF3O2/c22-9-16-2-1-3-17(8-16)21(25)24-7-6-20-18(12-24)10-23-11-19(20)14-26-13-15-4-5-15;3-2(4,5)1(6)7/h1-3,8,10-11,15H,4-7,12-14H2;(H,6,7).
What are the key properties of 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 461.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).