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

C21H17F5N8O2 — CID 156772674

IUPAC1-[6-(difluoromethyl)-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)cnc2ccc(C(F)F)nc12
InChIInChI=1S/C21H17F5N8O2/c1-10(36-2)16-15(9-27-13-3-4-14(18(22)23)32-17(13)16)33-20(35)31-11-7-12(21(24,25)26)19(28-8-11)34-29-5-6-30-34/h3-10,18H,1-2H3,(H2,31,33,35)
InChIKeyUVMJNBPTMIANQB-UHFFFAOYSA-N
MW508.41 g/mol
LogP4.91
Rot. Bonds6

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

1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 156772674) has the molecular formula C21H17F5N8O2 and a molecular weight of 508.41 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID156772674
Molecular FormulaC21H17F5N8O2
Molecular Weight508.41 g/mol
Exact Mass508.14
IUPAC Name1-[6-(difluoromethyl)-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)cnc2ccc(C(F)F)nc12
InChIInChI=1S/C21H17F5N8O2/c1-10(36-2)16-15(9-27-13-3-4-14(18(22)23)32-17(13)16)33-20(35)31-11-7-12(21(24,25)26)19(28-8-11)34-29-5-6-30-34/h3-10,18H,1-2H3,(H2,31,33,35)
InChIKeyUVMJNBPTMIANQB-UHFFFAOYSA-N
XLogP4.91
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 156772674) is 1-[6-(difluoromethyl)-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-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[6-(difluoromethyl)-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)cnc2ccc(C(F)F)nc12.
What is the InChIKey of 1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is UVMJNBPTMIANQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N8O2/c1-10(36-2)16-15(9-27-13-3-4-14(18(22)23)32-17(13)16)33-20(35)31-11-7-12(21(24,25)26)19(28-8-11)34-29-5-6-30-34/h3-10,18H,1-2H3,(H2,31,33,35).
What are the key properties of 1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 508.41 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)-4-(1-methoxyethyl)-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156772674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).