3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

C27H23F5N4O — CID 24830696

IUPAC3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCC(C)C(C)(c1ccc(-c2cncc(OC(F)F)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1
InChIInChI=1S/C27H23F5N4O/c1-16(2)26(3,20-7-4-17(5-8-20)19-12-21(15-33-13-19)37-25(28)29)23-10-6-18(14-34-23)22-9-11-24(36-35-22)27(30,31)32/h4-16,25H,1-3H3
InChIKeyVRSASRAFWHZJHN-UHFFFAOYSA-N
MW514.50 g/mol
LogP7.18
Rot. Bonds7

About 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine

3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (PubChem CID 24830696) has the molecular formula C27H23F5N4O and a molecular weight of 514.50 g/mol. Its IUPAC name is 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
PubChem CID24830696
Molecular FormulaC27H23F5N4O
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Name3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine
SMILESCC(C)C(C)(c1ccc(-c2cncc(OC(F)F)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1
InChIInChI=1S/C27H23F5N4O/c1-16(2)26(3,20-7-4-17(5-8-20)19-12-21(15-33-13-19)37-25(28)29)23-10-6-18(14-34-23)22-9-11-24(36-35-22)27(30,31)32/h4-16,25H,1-3H3
InChIKeyVRSASRAFWHZJHN-UHFFFAOYSA-N
XLogP7.18
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine (CID 24830696) is 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is CC(C)C(C)(c1ccc(-c2cncc(OC(F)F)c2)cc1)c1ccc(-c2ccc(C(F)(F)F)nn2)cn1.
What is the InChIKey of 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is VRSASRAFWHZJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O/c1-16(2)26(3,20-7-4-17(5-8-20)19-12-21(15-33-13-19)37-25(28)29)23-10-6-18(14-34-23)22-9-11-24(36-35-22)27(30,31)32/h4-16,25H,1-3H3.
What are the key properties of 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine?
3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 514.50 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[4-[5-(difluoromethoxy)-3-pyridinyl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 24830696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).