2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol

C25H17F6N3O2 — CID 90051805

IUPAC2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol
SMILESOC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(C(F)F)cc2)cn1
InChIInChI=1S/C25H17F6N3O2/c26-18-5-7-20(21(27)9-18)24(35,17-10-32-14-33-11-17)25(30,31)22-8-6-19(12-34-22)36-13-15-1-3-16(4-2-15)23(28)29/h1-12,14,23,35H,13H2
InChIKeyHIRFGJTUUFOVMW-UHFFFAOYSA-N
MW505.42 g/mol
LogP5.69
Rot. Bonds8

About 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol

2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol (PubChem CID 90051805) has the molecular formula C25H17F6N3O2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol.

Molecular Properties

Compound Name2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol
PubChem CID90051805
Molecular FormulaC25H17F6N3O2
Molecular Weight505.42 g/mol
Exact Mass505.12
IUPAC Name2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol
SMILESOC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(C(F)F)cc2)cn1
InChIInChI=1S/C25H17F6N3O2/c26-18-5-7-20(21(27)9-18)24(35,17-10-32-14-33-11-17)25(30,31)22-8-6-19(12-34-22)36-13-15-1-3-16(4-2-15)23(28)29/h1-12,14,23,35H,13H2
InChIKeyHIRFGJTUUFOVMW-UHFFFAOYSA-N
XLogP5.69
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol?
The IUPAC name of 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol (CID 90051805) is 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol.
What is the SMILES notation for 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol?
The canonical SMILES for 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol is OC(c1cncnc1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccc(C(F)F)cc2)cn1.
What is the InChIKey of 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol?
The InChIKey is HIRFGJTUUFOVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O2/c26-18-5-7-20(21(27)9-18)24(35,17-10-32-14-33-11-17)25(30,31)22-8-6-19(12-34-22)36-13-15-1-3-16(4-2-15)23(28)29/h1-12,14,23,35H,13H2.
What are the key properties of 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol?
2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol has a molecular weight of 505.42 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(difluoromethyl)phenyl]methoxy]-2-pyridinyl]-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol is sourced from PubChem (CID 90051805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).