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

C27H16F8N6O2 — CID 50997538

IUPACethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C27H16F8N6O2/c1-2-43-25(42)22(41-11-20-24(36-12-41)38-23(37-20)15-4-3-5-17(28)21(15)29)19-9-8-18(39-40-19)14-7-6-13(26(30,31)32)10-16(14)27(33,34)35/h3-12,22H,2H2,1H3
InChIKeyLEKDCJQPLHSCLG-UHFFFAOYSA-N
MW608.45 g/mol
LogP6.37
Rot. Bonds6

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

ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate (PubChem CID 50997538) has the molecular formula C27H16F8N6O2 and a molecular weight of 608.45 g/mol. Its IUPAC name is ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate
PubChem CID50997538
Molecular FormulaC27H16F8N6O2
Molecular Weight608.45 g/mol
Exact Mass608.12
IUPAC Nameethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1
InChIInChI=1S/C27H16F8N6O2/c1-2-43-25(42)22(41-11-20-24(36-12-41)38-23(37-20)15-4-3-5-17(28)21(15)29)19-9-8-18(39-40-19)14-7-6-13(26(30,31)32)10-16(14)27(33,34)35/h3-12,22H,2H2,1H3
InChIKeyLEKDCJQPLHSCLG-UHFFFAOYSA-N
XLogP6.37
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.45
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate (CID 50997538) is ethyl 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 ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate is CCOC(=O)C(c1ccc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nn1)n1cnc2nc(-c3cccc(F)c3F)nc-2c1.
What is the InChIKey of ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate?
The InChIKey is LEKDCJQPLHSCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F8N6O2/c1-2-43-25(42)22(41-11-20-24(36-12-41)38-23(37-20)15-4-3-5-17(28)21(15)29)19-9-8-18(39-40-19)14-7-6-13(26(30,31)32)10-16(14)27(33,34)35/h3-12,22H,2H2,1H3.
What are the key properties of ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate?
ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate has a molecular weight of 608.45 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]-2-[8-(2,3-difluorophenyl)purin-1-yl]acetate is sourced from PubChem (CID 50997538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).