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XHGJZPUFJXDWQS-UHFFFAOYSA-N

C18H14F3N5O — CID 122510720

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methanol
SMILESOCc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIInChI=1S/C18H14F3N5O/c19-12-3-1-11(2-4-12)17-18(25(10-23-17)8-15(20)21)14-5-6-16-22-7-13(9-27)26(16)24-14/h1-7,10,15,27H,8-9H2
InChIKeyXHGJZPUFJXDWQS-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.16
Rot. Bonds5

About XHGJZPUFJXDWQS-UHFFFAOYSA-N

XHGJZPUFJXDWQS-UHFFFAOYSA-N (PubChem CID 122510720) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is [6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methanol.

Molecular Properties

Compound NameXHGJZPUFJXDWQS-UHFFFAOYSA-N
PubChem CID122510720
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methanol
SMILESOCc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12
InChIInChI=1S/C18H14F3N5O/c19-12-3-1-11(2-4-12)17-18(25(10-23-17)8-15(20)21)14-5-6-16-22-7-13(9-27)26(16)24-14/h1-7,10,15,27H,8-9H2
InChIKeyXHGJZPUFJXDWQS-UHFFFAOYSA-N
XLogP3.16
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of XHGJZPUFJXDWQS-UHFFFAOYSA-N?
The IUPAC name of XHGJZPUFJXDWQS-UHFFFAOYSA-N (CID 122510720) is [6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methanol.
What is the SMILES notation for XHGJZPUFJXDWQS-UHFFFAOYSA-N?
The canonical SMILES for XHGJZPUFJXDWQS-UHFFFAOYSA-N is OCc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)nn12.
What is the InChIKey of XHGJZPUFJXDWQS-UHFFFAOYSA-N?
The InChIKey is XHGJZPUFJXDWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c19-12-3-1-11(2-4-12)17-18(25(10-23-17)8-15(20)21)14-5-6-16-22-7-13(9-27)26(16)24-14/h1-7,10,15,27H,8-9H2.
What are the key properties of XHGJZPUFJXDWQS-UHFFFAOYSA-N?
XHGJZPUFJXDWQS-UHFFFAOYSA-N has a molecular weight of 373.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for XHGJZPUFJXDWQS-UHFFFAOYSA-N is sourced from PubChem (CID 122510720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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