1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene

C29H40FN7O2 — CID 144738046

About 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene

1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene (PubChem CID 144738046) has the molecular formula C29H40FN7O2 and a molecular weight of 537.68 g/mol. Its IUPAC name is 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene.

Molecular Properties

• Compound Name: 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene
• PubChem CID: 144738046
• Molecular Formula: C29H40FN7O2
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.32
• IUPAC Name: 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene
• SMILES: CC.CCC(C)n1c(=O)c(C(=O)N[C@H]2CCN(c3ccc4ncc(C)n4n3)C2)c(C)n1C.Fc1ccccc1
• InChI: InChI=1S/C21H29N7O2.C6H5F.C2H6/c1-6-13(2)28-21(30)19(15(4)25(28)5)20(29)23-16-9-10-26(12-16)18-8-7-17-22-11-14(3)27(17)24-18;7-6-4-2-1-3-5-6;1-2/h7-8,11,13,16H,6,9-10,12H2,1-5H3,(H,23,29);1-5H;1-2H3/t13?,16-;;/m0../s1
• InChIKey: VKBWUGMCSPKZCZ-DPKXBHMFSA-N
• XLogP: 4.68
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene?

The IUPAC name of 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene (CID 144738046) is 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene.

What is the SMILES notation for 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene?

The canonical SMILES for 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene is CC.CCC(C)n1c(=O)c(C(=O)N[C@H]2CCN(c3ccc4ncc(C)n4n3)C2)c(C)n1C.Fc1ccccc1.

What is the InChIKey of 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene?

The InChIKey is VKBWUGMCSPKZCZ-DPKXBHMFSA-N. The full InChI is InChI=1S/C21H29N7O2.C6H5F.C2H6/c1-6-13(2)28-21(30)19(15(4)25(28)5)20(29)23-16-9-10-26(12-16)18-8-7-17-22-11-14(3)27(17)24-18;7-6-4-2-1-3-5-6;1-2/h7-8,11,13,16H,6,9-10,12H2,1-5H3,(H,23,29);1-5H;1-2H3/t13?,16-;;/m0../s1.

What are the key properties of 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene?

1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene has a molecular weight of 537.68 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene is sourced from PubChem (CID 144738046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).