4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide

C31H32N8O2 — CID 91937362

About 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 91937362) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 91937362
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: CC1(C)CN(c2ccc(C#N)cn2)CC[C@H]1Nc1c(C(N)=O)cnn2cc(N3CC(c4ccccc4)CC3=O)cc12
• InChI: InChI=1S/C31H32N8O2/c1-31(2)19-37(27-9-8-20(14-32)15-34-27)11-10-26(31)36-29-24(30(33)41)16-35-39-18-23(13-25(29)39)38-17-22(12-28(38)40)21-6-4-3-5-7-21/h3-9,13,15-16,18,22,26,36H,10-12,17,19H2,1-2H3,(H2,33,41)/t22?,26-/m1/s1
• InChIKey: GLRTWPVXHQIDTC-ZWAGFTRDSA-N
• XLogP: 3.94
• TPSA: 132.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 91937362) is 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide is CC1(C)CN(c2ccc(C#N)cn2)CC[C@H]1Nc1c(C(N)=O)cnn2cc(N3CC(c4ccccc4)CC3=O)cc12.

What is the InChIKey of 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is GLRTWPVXHQIDTC-ZWAGFTRDSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-31(2)19-37(27-9-8-20(14-32)15-34-27)11-10-26(31)36-29-24(30(33)41)16-35-39-18-23(13-25(29)39)38-17-22(12-28(38)40)21-6-4-3-5-7-21/h3-9,13,15-16,18,22,26,36H,10-12,17,19H2,1-2H3,(H2,33,41)/t22?,26-/m1/s1.

What are the key properties of 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide?

4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-1-(5-cyano-2-pyridinyl)-3,3-dimethylpiperidin-4-yl]amino]-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 91937362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).