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

C31H22F2N8O2 — CID 44528967

IUPACN-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCC(=O)Nc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1
InChIInChI=1S/C31H22F2N8O2/c1-18(42)36-21-8-3-9-22(17-21)38-31-34-15-13-25(39-31)28-26-12-5-14-35-41(26)40-29(28)19-6-2-7-20(16-19)37-30(43)27-23(32)10-4-11-24(27)33/h2-17H,1H3,(H,36,42)(H,37,43)(H,34,38,39)
InChIKeyDEVQJKOEOQDSFY-UHFFFAOYSA-N
MW576.57 g/mol
LogP6.09
Rot. Bonds7

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

N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 44528967) has the molecular formula C31H22F2N8O2 and a molecular weight of 576.57 g/mol. Its IUPAC name is N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
PubChem CID44528967
Molecular FormulaC31H22F2N8O2
Molecular Weight576.57 g/mol
Exact Mass576.18
IUPAC NameN-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide
SMILESCC(=O)Nc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1
InChIInChI=1S/C31H22F2N8O2/c1-18(42)36-21-8-3-9-22(17-21)38-31-34-15-13-25(39-31)28-26-12-5-14-35-41(26)40-29(28)19-6-2-7-20(16-19)37-30(43)27-23(32)10-4-11-24(27)33/h2-17H,1H3,(H,36,42)(H,37,43)(H,34,38,39)
InChIKeyDEVQJKOEOQDSFY-UHFFFAOYSA-N
XLogP6.09
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide (CID 44528967) is N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide is CC(=O)Nc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1.
What is the InChIKey of N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is DEVQJKOEOQDSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N8O2/c1-18(42)36-21-8-3-9-22(17-21)38-31-34-15-13-25(39-31)28-26-12-5-14-35-41(26)40-29(28)19-6-2-7-20(16-19)37-30(43)27-23(32)10-4-11-24(27)33/h2-17H,1H3,(H,36,42)(H,37,43)(H,34,38,39).
What are the key properties of N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 576.57 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(3-acetamidoanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 44528967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).