(2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

C24H30F6N6O6 — CID 154886057

IUPAC(2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncc2c(c1-c1noc(CN3CCCCC3)n1)CCN(C(=O)[C@H](C)N)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O2.2C2HF3O2/c1-13(21)20(27)26-9-6-16-15(11-26)10-22-14(2)18(16)19-23-17(28-24-19)12-25-7-4-3-5-8-25;2*3-2(4,5)1(6)7/h10,13H,3-9,11-12,21H2,1-2H3;2*(H,6,7)/t13-;;/m0../s1
InChIKeyXCUDTZVQXWCHMX-GXKRWWSZSA-N
MW612.53 g/mol
LogP2.92
Rot. Bonds4

About (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886057) has the molecular formula C24H30F6N6O6 and a molecular weight of 612.53 g/mol. Its IUPAC name is (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886057
Molecular FormulaC24H30F6N6O6
Molecular Weight612.53 g/mol
Exact Mass612.21
IUPAC Name(2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncc2c(c1-c1noc(CN3CCCCC3)n1)CCN(C(=O)[C@H](C)N)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N6O2.2C2HF3O2/c1-13(21)20(27)26-9-6-16-15(11-26)10-22-14(2)18(16)19-23-17(28-24-19)12-25-7-4-3-5-8-25;2*3-2(4,5)1(6)7/h10,13H,3-9,11-12,21H2,1-2H3;2*(H,6,7)/t13-;;/m0../s1
InChIKeyXCUDTZVQXWCHMX-GXKRWWSZSA-N
XLogP2.92
TPSA175.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

5-(azocan-1-ylmethyl)-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;dihydrochloride
CID 166597715
[6-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 29152092
1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 56853671
5-[5-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-N-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 45229255
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylethylsulfanylmethyl)-1,2,4-oxadiazole;dihydrochloride
CID 166597818
cyclobutyl-[6-methyl-5-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methanone
CID 31162028
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38143818
[6-methyl-5-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-phenylmethanone
CID 29086016
5-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154889638
[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 38143577
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 154886057) is (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1ncc2c(c1-c1noc(CN3CCCCC3)n1)CCN(C(=O)[C@H](C)N)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XCUDTZVQXWCHMX-GXKRWWSZSA-N. The full InChI is InChI=1S/C20H28N6O2.2C2HF3O2/c1-13(21)20(27)26-9-6-16-15(11-26)10-22-14(2)18(16)19-23-17(28-24-19)12-25-7-4-3-5-8-25;2*3-2(4,5)1(6)7/h10,13H,3-9,11-12,21H2,1-2H3;2*(H,6,7)/t13-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 612.53 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[6-methyl-5-[5-(piperidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).