N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide

C29H19F2N7O — CID 44527603

IUPACN-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESO=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C29H19F2N7O/c30-21-11-5-12-22(31)25(21)28(39)34-20-10-4-7-18(17-20)27-26(24-13-6-15-33-38(24)37-27)23-14-16-32-29(36-23)35-19-8-2-1-3-9-19/h1-17H,(H,34,39)(H,32,35,36)
InChIKeyYIMMXPCRCPUBNP-UHFFFAOYSA-N
MW519.52 g/mol
LogP6.13
Rot. Bonds6

About N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 44527603) has the molecular formula C29H19F2N7O and a molecular weight of 519.52 g/mol. Its IUPAC name is N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID44527603
Molecular FormulaC29H19F2N7O
Molecular Weight519.52 g/mol
Exact Mass519.16
IUPAC NameN-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESO=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C29H19F2N7O/c30-21-11-5-12-22(31)25(21)28(39)34-20-10-4-7-18(17-20)27-26(24-13-6-15-33-38(24)37-27)23-14-16-32-29(36-23)35-19-8-2-1-3-9-19/h1-17H,(H,34,39)(H,32,35,36)
InChIKeyYIMMXPCRCPUBNP-UHFFFAOYSA-N
XLogP6.13
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide (CID 44527603) is N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide is O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccccc3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is YIMMXPCRCPUBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N7O/c30-21-11-5-12-22(31)25(21)28(39)34-20-10-4-7-18(17-20)27-26(24-13-6-15-33-38(24)37-27)23-14-16-32-29(36-23)35-19-8-2-1-3-9-19/h1-17H,(H,34,39)(H,32,35,36).
What are the key properties of N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 519.52 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-anilinopyrimidin-4-yl)pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 44527603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).