2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O6S — CID 155831231

IUPAC2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CC1)N1CCc2c(COCc3nccs3)cncc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(7-13-1-2-13)21-5-3-16-14(10-21)8-19-9-15(16)11-23-12-17-20-4-6-24-17;2*3-2(4,5)1(6)7/h4,6,8-9,13H,1-3,5,7,10-12H2;2*(H,6,7)
InChIKeyRGSRWMSWNOSVHN-UHFFFAOYSA-N
MW571.50 g/mol
LogP4.21
Rot. Bonds6

About 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831231) has the molecular formula C22H23F6N3O6S and a molecular weight of 571.50 g/mol. Its IUPAC name is 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831231
Molecular FormulaC22H23F6N3O6S
Molecular Weight571.50 g/mol
Exact Mass571.12
IUPAC Name2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1CC1)N1CCc2c(COCc3nccs3)cncc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(7-13-1-2-13)21-5-3-16-14(10-21)8-19-9-15(16)11-23-12-17-20-4-6-24-17;2*3-2(4,5)1(6)7/h4,6,8-9,13H,1-3,5,7,10-12H2;2*(H,6,7)
InChIKeyRGSRWMSWNOSVHN-UHFFFAOYSA-N
XLogP4.21
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155831231) is 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is O=C(CC1CC1)N1CCc2c(COCc3nccs3)cncc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RGSRWMSWNOSVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.2C2HF3O2/c22-18(7-13-1-2-13)21-5-3-16-14(10-21)8-19-9-15(16)11-23-12-17-20-4-6-24-17;2*3-2(4,5)1(6)7/h4,6,8-9,13H,1-3,5,7,10-12H2;2*(H,6,7).
What are the key properties of 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[5-(1,3-thiazol-2-ylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).