tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate

C20H23F2N3O2 — CID 70980738

IUPACtert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2nnc(Cc3ccc(F)cc3F)cc21
InChIInChI=1S/C20H23F2N3O2/c1-19(2,3)27-18(26)25-11-20(4,5)17-16(25)10-14(23-24-17)8-12-6-7-13(21)9-15(12)22/h6-7,9-10H,8,11H2,1-5H3
InChIKeyMSSWXKZZKZILKL-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate

tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate (PubChem CID 70980738) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
PubChem CID70980738
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Nametert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2nnc(Cc3ccc(F)cc3F)cc21
InChIInChI=1S/C20H23F2N3O2/c1-19(2,3)27-18(26)25-11-20(4,5)17-16(25)10-14(23-24-17)8-12-6-7-13(21)9-15(12)22/h6-7,9-10H,8,11H2,1-5H3
InChIKeyMSSWXKZZKZILKL-UHFFFAOYSA-N
XLogP4.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate (CID 70980738) is tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2nnc(Cc3ccc(F)cc3F)cc21.
What is the InChIKey of tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate?
The InChIKey is MSSWXKZZKZILKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-19(2,3)27-18(26)25-11-20(4,5)17-16(25)10-14(23-24-17)8-12-6-7-13(21)9-15(12)22/h6-7,9-10H,8,11H2,1-5H3.
What are the key properties of tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate?
tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate is sourced from PubChem (CID 70980738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).