4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide

C21H14ClF2N5O2 — CID 46880959

IUPAC4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide
SMILESO=C(NC1CC1)c1ccc(Cl)c(Oc2nncc3c2cnn3-c2ccc(F)cc2F)c1
InChIInChI=1S/C21H14ClF2N5O2/c22-15-5-1-11(20(30)27-13-3-4-13)7-19(15)31-21-14-9-26-29(18(14)10-25-28-21)17-6-2-12(23)8-16(17)24/h1-2,5-10,13H,3-4H2,(H,27,30)
InChIKeyRYZANMAYZILVNV-UHFFFAOYSA-N
MW441.83 g/mol
LogP4.43
Rot. Bonds5

About 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide

4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide (PubChem CID 46880959) has the molecular formula C21H14ClF2N5O2 and a molecular weight of 441.83 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide
PubChem CID46880959
Molecular FormulaC21H14ClF2N5O2
Molecular Weight441.83 g/mol
Exact Mass441.08
IUPAC Name4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide
SMILESO=C(NC1CC1)c1ccc(Cl)c(Oc2nncc3c2cnn3-c2ccc(F)cc2F)c1
InChIInChI=1S/C21H14ClF2N5O2/c22-15-5-1-11(20(30)27-13-3-4-13)7-19(15)31-21-14-9-26-29(18(14)10-25-28-21)17-6-2-12(23)8-16(17)24/h1-2,5-10,13H,3-4H2,(H,27,30)
InChIKeyRYZANMAYZILVNV-UHFFFAOYSA-N
XLogP4.43
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide?
The IUPAC name of 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide (CID 46880959) is 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide is O=C(NC1CC1)c1ccc(Cl)c(Oc2nncc3c2cnn3-c2ccc(F)cc2F)c1.
What is the InChIKey of 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide?
The InChIKey is RYZANMAYZILVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N5O2/c22-15-5-1-11(20(30)27-13-3-4-13)7-19(15)31-21-14-9-26-29(18(14)10-25-28-21)17-6-2-12(23)8-16(17)24/h1-2,5-10,13H,3-4H2,(H,27,30).
What are the key properties of 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide?
4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide has a molecular weight of 441.83 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-3-[1-(2,4-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxybenzamide is sourced from PubChem (CID 46880959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).