1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

C20H17F3N8O2 — CID 156772564

IUPAC1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cccnc12
InChIInChI=1S/C20H17F3N8O2/c1-11(33-2)16-15(10-25-14-4-3-5-24-17(14)16)30-19(32)29-12-8-13(20(21,22)23)18(26-9-12)31-27-6-7-28-31/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyVSZBEZKBJMOSLL-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.98
Rot. Bonds5

About 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea

1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156772564) has the molecular formula C20H17F3N8O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID156772564
Molecular FormulaC20H17F3N8O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cccnc12
InChIInChI=1S/C20H17F3N8O2/c1-11(33-2)16-15(10-25-14-4-3-5-24-17(14)16)30-19(32)29-12-8-13(20(21,22)23)18(26-9-12)31-27-6-7-28-31/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyVSZBEZKBJMOSLL-UHFFFAOYSA-N
XLogP3.98
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 156772564) is 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is COC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cccnc12.
What is the InChIKey of 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is VSZBEZKBJMOSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O2/c1-11(33-2)16-15(10-25-14-4-3-5-24-17(14)16)30-19(32)29-12-8-13(20(21,22)23)18(26-9-12)31-27-6-7-28-31/h3-11H,1-2H3,(H2,29,30,32).
What are the key properties of 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 458.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156772564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).