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

C21H19F3N8O3 — CID 156772591

IUPAC1-[4-(1-methoxyethyl)-5-methyl-6-oxo-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)cnc2ccc(=O)n(C)c12
InChIInChI=1S/C21H19F3N8O3/c1-11(35-3)17-15(10-25-14-4-5-16(33)31(2)18(14)17)30-20(34)29-12-8-13(21(22,23)24)19(26-9-12)32-27-6-7-28-32/h4-11H,1-3H3,(H2,29,30,34)
InChIKeyKFOUCGYQHKABEN-UHFFFAOYSA-N
MW488.43 g/mol
LogP3.28
Rot. Bonds5

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

1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156772591) has the molecular formula C21H19F3N8O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID156772591
Molecular FormulaC21H19F3N8O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name1-[4-(1-methoxyethyl)-5-methyl-6-oxo-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)cnc2ccc(=O)n(C)c12
InChIInChI=1S/C21H19F3N8O3/c1-11(35-3)17-15(10-25-14-4-5-16(33)31(2)18(14)17)30-20(34)29-12-8-13(21(22,23)24)19(26-9-12)32-27-6-7-28-32/h4-11H,1-3H3,(H2,29,30,34)
InChIKeyKFOUCGYQHKABEN-UHFFFAOYSA-N
XLogP3.28
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155202202
1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772553
1-[6-chloro-4-(1-ethoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772644
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-methoxy-4-[(1S)-1-methoxyethyl]-6-methyl-3-pyridinyl]urea
CID 155202059
1-[5-bromo-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 155201990
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-cyano-4-[(1S)-1-methoxyethyl]-3-pyridinyl]urea
CID 155708210
1-[2-chloro-7-[(2S)-1-methoxybutan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 142408614
1-(6-chloro-4-propan-2-yl-1,5-naphthyridin-3-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
CID 156772596
1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155708266
1-[6-chloro-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[5-chloro-2-methyl-6-(triazol-2-yl)-3-pyridinyl]urea
CID 166769801
1-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-[4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]urea
CID 156772717
ethyl 5-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoylamino]-4-[(1R)-1-methoxyethyl]pyridine-3-carboxylate
CID 155202033

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 156772591) is 1-[4-(1-methoxyethyl)-5-methyl-6-oxo-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)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-(1-methoxyethyl)-5-methyl-6-oxo-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)cnc2ccc(=O)n(C)c12.
What is the InChIKey of 1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is KFOUCGYQHKABEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O3/c1-11(35-3)17-15(10-25-14-4-5-16(33)31(2)18(14)17)30-20(34)29-12-8-13(21(22,23)24)19(26-9-12)32-27-6-7-28-32/h4-11H,1-3H3,(H2,29,30,34).
What are the key properties of 1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 488.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156772591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).