1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

C28H29F2N9O — CID 170073488

About 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol

1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (PubChem CID 170073488) has the molecular formula C28H29F2N9O and a molecular weight of 545.60 g/mol. Its IUPAC name is 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 170073488
• Molecular Formula: C28H29F2N9O
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol
• SMILES: CCC(F)(F)c1nn(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(C)O)c2c1CNCC2
• InChI: InChI=1S/C28H29F2N9O/c1-4-28(29,30)26-20-14-31-12-11-22(20)39(37-26)27-19(17(3)40)7-10-25(34-27)38-15-32-21-13-18(6-8-23(21)38)33-24-9-5-16(2)35-36-24/h5-10,13,15,17,31,40H,4,11-12,14H2,1-3H3,(H,33,36)
• InChIKey: NSBKUNCJBJQATJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The IUPAC name of 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol (CID 170073488) is 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol.

What is the SMILES notation for 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The canonical SMILES for 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is CCC(F)(F)c1nn(-c2nc(-n3cnc4cc(Nc5ccc(C)nn5)ccc43)ccc2C(C)O)c2c1CNCC2.

What is the InChIKey of 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

The InChIKey is NSBKUNCJBJQATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N9O/c1-4-28(29,30)26-20-14-31-12-11-22(20)39(37-26)27-19(17(3)40)7-10-25(34-27)38-15-32-21-13-18(6-8-23(21)38)33-24-9-5-16(2)35-36-24/h5-10,13,15,17,31,40H,4,11-12,14H2,1-3H3,(H,33,36).

What are the key properties of 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol?

1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol has a molecular weight of 545.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1,1-difluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 170073488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).