4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide

C21H15ClF2N6O — CID 44631836

IUPAC4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide
SMILESO=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1
InChIInChI=1S/C21H15ClF2N6O/c22-14-7-4-11(21(31)27-12-5-6-12)8-17(14)28-20-13-9-26-30(18(13)10-25-29-20)19-15(23)2-1-3-16(19)24/h1-4,7-10,12H,5-6H2,(H,27,31)(H,28,29)
InChIKeyZWVCUFJZBBAOFI-UHFFFAOYSA-N
MW440.84 g/mol
LogP4.38
Rot. Bonds5

About 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide

4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide (PubChem CID 44631836) has the molecular formula C21H15ClF2N6O and a molecular weight of 440.84 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide
PubChem CID44631836
Molecular FormulaC21H15ClF2N6O
Molecular Weight440.84 g/mol
Exact Mass440.10
IUPAC Name4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide
SMILESO=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1
InChIInChI=1S/C21H15ClF2N6O/c22-14-7-4-11(21(31)27-12-5-6-12)8-17(14)28-20-13-9-26-30(18(13)10-25-29-20)19-15(23)2-1-3-16(19)24/h1-4,7-10,12H,5-6H2,(H,27,31)(H,28,29)
InChIKeyZWVCUFJZBBAOFI-UHFFFAOYSA-N
XLogP4.38
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide?
The IUPAC name of 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide (CID 44631836) is 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide is O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1.
What is the InChIKey of 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide?
The InChIKey is ZWVCUFJZBBAOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N6O/c22-14-7-4-11(21(31)27-12-5-6-12)8-17(14)28-20-13-9-26-30(18(13)10-25-29-20)19-15(23)2-1-3-16(19)24/h1-4,7-10,12H,5-6H2,(H,27,31)(H,28,29).
What are the key properties of 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide?
4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide has a molecular weight of 440.84 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-3-[[1-(2,6-difluorophenyl)pyrazolo[3,4-d]pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 44631836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).