propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate

C28H18F8N6O2 — CID 50997718

IUPACpropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate
SMILESCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C28H18F8N6O2/c1-2-10-44-26(43)23(42-12-21-25(37-13-42)39-24(38-21)16-4-3-5-18(29)22(16)30)20-9-8-19(40-41-20)15-7-6-14(27(31,32)33)11-17(15)28(34,35)36/h3-9,11-13,23H,2,10H2,1H3
InChIKeyCMAJPMMYRBULQP-UHFFFAOYSA-N
MW622.48 g/mol
LogP6.76
Rot. Bonds7

About propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate

propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate (PubChem CID 50997718) has the molecular formula C28H18F8N6O2 and a molecular weight of 622.48 g/mol. Its IUPAC name is propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate
PubChem CID50997718
Molecular FormulaC28H18F8N6O2
Molecular Weight622.48 g/mol
Exact Mass622.14
IUPAC Namepropyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate
SMILESCCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C28H18F8N6O2/c1-2-10-44-26(43)23(42-12-21-25(37-13-42)39-24(38-21)16-4-3-5-18(29)22(16)30)20-9-8-19(40-41-20)15-7-6-14(27(31,32)33)11-17(15)28(34,35)36/h3-9,11-13,23H,2,10H2,1H3
InChIKeyCMAJPMMYRBULQP-UHFFFAOYSA-N
XLogP6.76
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.48
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate?
The IUPAC name of propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate (CID 50997718) is propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate.
What is the SMILES notation for propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate?
The canonical SMILES for propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate is CCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1.
What is the InChIKey of propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate?
The InChIKey is CMAJPMMYRBULQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F8N6O2/c1-2-10-44-26(43)23(42-12-21-25(37-13-42)39-24(38-21)16-4-3-5-18(29)22(16)30)20-9-8-19(40-41-20)15-7-6-14(27(31,32)33)11-17(15)28(34,35)36/h3-9,11-13,23H,2,10H2,1H3.
What are the key properties of propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate?
propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate has a molecular weight of 622.48 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate is sourced from PubChem (CID 50997718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).