N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide

C22H17F2N5O2 — CID 46880269

IUPACN-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Oc1nncc2c1cnn2-c1c(F)cccc1F
InChIInChI=1S/C22H17F2N5O2/c1-12-5-6-13(21(30)27-14-7-8-14)9-19(12)31-22-15-10-26-29(18(15)11-25-28-22)20-16(23)3-2-4-17(20)24/h2-6,9-11,14H,7-8H2,1H3,(H,27,30)
InChIKeyWKKWZABEIJVJBW-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.09
Rot. Bonds5

About N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide

N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide (PubChem CID 46880269) has the molecular formula C22H17F2N5O2 and a molecular weight of 421.41 g/mol. Its IUPAC name is N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
PubChem CID46880269
Molecular FormulaC22H17F2N5O2
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC NameN-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Oc1nncc2c1cnn2-c1c(F)cccc1F
InChIInChI=1S/C22H17F2N5O2/c1-12-5-6-13(21(30)27-14-7-8-14)9-19(12)31-22-15-10-26-29(18(15)11-25-28-22)20-16(23)3-2-4-17(20)24/h2-6,9-11,14H,7-8H2,1H3,(H,27,30)
InChIKeyWKKWZABEIJVJBW-UHFFFAOYSA-N
XLogP4.09
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide (CID 46880269) is N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1Oc1nncc2c1cnn2-c1c(F)cccc1F.
What is the InChIKey of N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The InChIKey is WKKWZABEIJVJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2/c1-12-5-6-13(21(30)27-14-7-8-14)9-19(12)31-22-15-10-26-29(18(15)11-25-28-22)20-16(23)3-2-4-17(20)24/h2-6,9-11,14H,7-8H2,1H3,(H,27,30).
What are the key properties of N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide has a molecular weight of 421.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide is sourced from PubChem (CID 46880269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).