N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide

C23H19F2N5O2 — CID 46880345

IUPACN-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O2/c1-12-3-4-14(22(31)27-16-6-7-16)9-20(12)32-23-17-11-26-30(21(17)13(2)28-29-23)19-8-5-15(24)10-18(19)25/h3-5,8-11,16H,6-7H2,1-2H3,(H,27,31)
InChIKeyKYFXLPVTHUBQLL-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.40
Rot. Bonds5

About N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide

N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide (PubChem CID 46880345) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
PubChem CID46880345
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC NameN-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O2/c1-12-3-4-14(22(31)27-16-6-7-16)9-20(12)32-23-17-11-26-30(21(17)13(2)28-29-23)19-8-5-15(24)10-18(19)25/h3-5,8-11,16H,6-7H2,1-2H3,(H,27,31)
InChIKeyKYFXLPVTHUBQLL-UHFFFAOYSA-N
XLogP4.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.40
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-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide (CID 46880345) is N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1F.
What is the InChIKey of N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
The InChIKey is KYFXLPVTHUBQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-12-3-4-14(22(31)27-16-6-7-16)9-20(12)32-23-17-11-26-30(21(17)13(2)28-29-23)19-8-5-15(24)10-18(19)25/h3-5,8-11,16H,6-7H2,1-2H3,(H,27,31).
What are the key properties of N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide?
N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide has a molecular weight of 435.43 g/mol, XLogP of 4.40, 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-(2,4-difluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]oxy-4-methylbenzamide is sourced from PubChem (CID 46880345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).