3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide

C28H31F2N7O2 — CID 123332586

About 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide

3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide (PubChem CID 123332586) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide
• PubChem CID: 123332586
• Molecular Formula: C28H31F2N7O2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.25
• IUPAC Name: 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccc(F)c(-c2ccc3cnc(Nc4cnccc4C4CC(C)C(O)C(N)C4)n3n2)c1F
• InChI: InChI=1S/C28H31F2N7O2/c1-14(2)34-27(39)19-5-6-20(29)24(25(19)30)22-7-4-17-12-33-28(37(17)36-22)35-23-13-32-9-8-18(23)16-10-15(3)26(38)21(31)11-16/h4-9,12-16,21,26,38H,10-11,31H2,1-3H3,(H,33,35)(H,34,39)
• InChIKey: PXJXPZYIVVQQBX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 130.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide?

The IUPAC name of 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide (CID 123332586) is 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(F)c(-c2ccc3cnc(Nc4cnccc4C4CC(C)C(O)C(N)C4)n3n2)c1F.

What is the InChIKey of 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide?

The InChIKey is PXJXPZYIVVQQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-14(2)34-27(39)19-5-6-20(29)24(25(19)30)22-7-4-17-12-33-28(37(17)36-22)35-23-13-32-9-8-18(23)16-10-15(3)26(38)21(31)11-16/h4-9,12-16,21,26,38H,10-11,31H2,1-3H3,(H,33,35)(H,34,39).

What are the key properties of 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide?

3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide has a molecular weight of 535.60 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-2,4-difluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 123332586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).