N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C32H35FN6O5S — CID 169272545

About N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 169272545) has the molecular formula C32H35FN6O5S and a molecular weight of 634.73 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• PubChem CID: 169272545
• Molecular Formula: C32H35FN6O5S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.24
• IUPAC Name: N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
• SMILES: O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
• InChI: InChI=1S/C32H35FN6O5S/c33-27-13-23(1-2-26(27)24-12-25(40)18-34-17-24)31(42)39-7-5-38(6-8-39)29-4-3-28(35-36-29)30(41)37-45(43,44)19-32-14-20-9-21(15-32)11-22(10-20)16-32/h1-4,12-13,17-18,20-22,40H,5-11,14-16,19H2,(H,37,41)
• InChIKey: MXWTVECGDQNDEW-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The IUPAC name of N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 169272545) is N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(NS(=O)(=O)CC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1.

What is the InChIKey of N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

The InChIKey is MXWTVECGDQNDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O5S/c33-27-13-23(1-2-26(27)24-12-25(40)18-34-17-24)31(42)39-7-5-38(6-8-39)29-4-3-28(35-36-29)30(41)37-45(43,44)19-32-14-20-9-21(15-32)11-22(10-20)16-32/h1-4,12-13,17-18,20-22,40H,5-11,14-16,19H2,(H,37,41).

What are the key properties of N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?

N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 634.73 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethylsulfonyl)-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 169272545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).