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

C22H21F3N8O2 — CID 156772637

IUPAC1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCc1ccc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)c(C(C)OC)c2n1
InChIInChI=1S/C22H21F3N8O2/c1-4-13-5-6-16-19(30-13)18(12(2)35-3)17(11-26-16)32-21(34)31-14-9-15(22(23,24)25)20(27-10-14)33-28-7-8-29-33/h5-12H,4H2,1-3H3,(H2,31,32,34)
InChIKeyXENHLPBJLNOIBW-UHFFFAOYSA-N
MW486.46 g/mol
LogP4.54
Rot. Bonds6

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

1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156772637) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID156772637
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCCc1ccc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)c(C(C)OC)c2n1
InChIInChI=1S/C22H21F3N8O2/c1-4-13-5-6-16-19(30-13)18(12(2)35-3)17(11-26-16)32-21(34)31-14-9-15(22(23,24)25)20(27-10-14)33-28-7-8-29-33/h5-12H,4H2,1-3H3,(H2,31,32,34)
InChIKeyXENHLPBJLNOIBW-UHFFFAOYSA-N
XLogP4.54
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 156772637) is 1-[6-ethyl-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-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is CCc1ccc2ncc(NC(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)c(C(C)OC)c2n1.
What is the InChIKey of 1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is XENHLPBJLNOIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-4-13-5-6-16-19(30-13)18(12(2)35-3)17(11-26-16)32-21(34)31-14-9-15(22(23,24)25)20(27-10-14)33-28-7-8-29-33/h5-12H,4H2,1-3H3,(H2,31,32,34).
What are the key properties of 1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 486.46 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156772637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).