3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C29H27F2N11 — CID 44555058

About 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 44555058) has the molecular formula C29H27F2N11 and a molecular weight of 567.61 g/mol. Its IUPAC name is 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 44555058
• Molecular Formula: C29H27F2N11
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.24
• IUPAC Name: 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: Cn1cc(-c2ccc3nnc(C(F)(F)c4cccc(-c5ncc(-c6cnn(CCN7CCCC7)c6)cn5)c4)n3n2)cn1
• InChI: InChI=1S/C29H27F2N11/c1-39-18-23(17-34-39)25-7-8-26-36-37-28(42(26)38-25)29(30,31)24-6-4-5-20(13-24)27-32-14-21(15-33-27)22-16-35-41(19-22)12-11-40-9-2-3-10-40/h4-8,13-19H,2-3,9-12H2,1H3
• InChIKey: MBTCTRAYBYFGGG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 107.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 44555058) is 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is Cn1cc(-c2ccc3nnc(C(F)(F)c4cccc(-c5ncc(-c6cnn(CCN7CCCC7)c6)cn5)c4)n3n2)cn1.

What is the InChIKey of 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is MBTCTRAYBYFGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N11/c1-39-18-23(17-34-39)25-7-8-26-36-37-28(42(26)38-25)29(30,31)24-6-4-5-20(13-24)27-32-14-21(15-33-27)22-16-35-41(19-22)12-11-40-9-2-3-10-40/h4-8,13-19H,2-3,9-12H2,1H3.

What are the key properties of 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?

3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 567.61 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 44555058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).