3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine

C29H35F2N7O — CID 167220229

About 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine

3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine (PubChem CID 167220229) has the molecular formula C29H35F2N7O and a molecular weight of 535.64 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine.

Molecular Properties

• Compound Name: 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
• PubChem CID: 167220229
• Molecular Formula: C29H35F2N7O
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.29
• IUPAC Name: 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
• SMILES: CN1CCC(c2ccc(-c3cc4c(-c5cnn(C6CCN(C)CC6)c5)c[nH]c4nn3)cc2OCC(F)F)CC1
• InChI: InChI=1S/C29H35F2N7O/c1-36-9-5-19(6-10-36)23-4-3-20(13-27(23)39-18-28(30)31)26-14-24-25(16-32-29(24)35-34-26)21-15-33-38(17-21)22-7-11-37(2)12-8-22/h3-4,13-17,19,22,28H,5-12,18H2,1-2H3,(H,32,35)
• InChIKey: SKGFGJGWHKHQJQ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 75.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?

The IUPAC name of 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine (CID 167220229) is 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine.

What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?

The canonical SMILES for 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine is CN1CCC(c2ccc(-c3cc4c(-c5cnn(C6CCN(C)CC6)c5)c[nH]c4nn3)cc2OCC(F)F)CC1.

What is the InChIKey of 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?

The InChIKey is SKGFGJGWHKHQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O/c1-36-9-5-19(6-10-36)23-4-3-20(13-27(23)39-18-28(30)31)26-14-24-25(16-32-29(24)35-34-26)21-15-33-38(17-21)22-7-11-37(2)12-8-22/h3-4,13-17,19,22,28H,5-12,18H2,1-2H3,(H,32,35).

What are the key properties of 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?

3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine has a molecular weight of 535.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,2-difluoroethoxy)-4-(1-methylpiperidin-4-yl)phenyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 167220229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).