5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

C21H18F6N4O4 — CID 175592465

IUPAC5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1onc(-c2ccc(C(F)(F)F)nc2)c1COc1cc2c(cn1)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17F3N4O2.C2HF3O2/c1-11-15(10-27-17-6-12-4-5-23-7-14(12)9-25-17)18(26-28-11)13-2-3-16(24-8-13)19(20,21)22;3-2(4,5)1(6)7/h2-3,6,8-9,23H,4-5,7,10H2,1H3;(H,6,7)
InChIKeyMADYIAULYUPZKE-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.32
Rot. Bonds4

About 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 175592465) has the molecular formula C21H18F6N4O4 and a molecular weight of 504.39 g/mol. Its IUPAC name is 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID175592465
Molecular FormulaC21H18F6N4O4
Molecular Weight504.39 g/mol
Exact Mass504.12
IUPAC Name5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1onc(-c2ccc(C(F)(F)F)nc2)c1COc1cc2c(cn1)CNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17F3N4O2.C2HF3O2/c1-11-15(10-27-17-6-12-4-5-23-7-14(12)9-25-17)18(26-28-11)13-2-3-16(24-8-13)19(20,21)22;3-2(4,5)1(6)7/h2-3,6,8-9,23H,4-5,7,10H2,1H3;(H,6,7)
InChIKeyMADYIAULYUPZKE-UHFFFAOYSA-N
XLogP4.32
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 175592465) is 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1onc(-c2ccc(C(F)(F)F)nc2)c1COc1cc2c(cn1)CNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is MADYIAULYUPZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2.C2HF3O2/c1-11-15(10-27-17-6-12-4-5-23-7-14(12)9-25-17)18(26-28-11)13-2-3-16(24-8-13)19(20,21)22;3-2(4,5)1(6)7/h2-3,6,8-9,23H,4-5,7,10H2,1H3;(H,6,7).
What are the key properties of 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 504.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yloxymethyl)-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175592465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).