6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate

C₅₇H₆₈N₁₆O₆ — CID 158666404

About 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate

6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 158666404) has the molecular formula C₅₇H₆₈N₁₆O₆ and a molecular weight of 1073.28 g/mol. Its IUPAC name is 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate
• PubChem CID: 158666404
• Molecular Formula: C₅₇H₆₈N₁₆O₆
• Molecular Weight: 1073.28 g/mol
• Exact Mass: 1072.55
• IUPAC Name: 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(c2cc3c(N[C@@H]4CCN(c5ccc(C#N)cc5)CC4(C)C)c(C(N)=O)cnn3c2)C1=O.CC1(C)CN(c2ccc(C#N)cc2)CC[C@H]1Nc1c(C(N)=O)cnn2cc(N3CC[C@H](N)C3=O)cc12
• InChI: InChI=1S/C31H38N8O4.C26H30N8O2/c1-30(2,3)43-29(42)35-23-10-13-38(28(23)41)21-14-24-26(22(27(33)40)16-34-39(24)17-21)36-25-11-12-37(18-31(25,4)5)20-8-6-19(15-32)7-9-20;1-26(2)15-32(17-5-3-16(12-27)4-6-17)9-8-22(26)31-23-19(24(29)35)13-30-34-14-18(11-21(23)34)33-10-7-20(28)25(33)36/h6-9,14,16-17,23,25,36H,10-13,18H2,1-5H3,(H2,33,40)(H,35,42);3-6,11,13-14,20,22,31H,7-10,15,28H2,1-2H3,(H2,29,35)/t23-,25+;20-,22+/m00/s1
• InChIKey: IDKHSTSWXBNPGW-LQLRGENTSA-N
• XLogP: 5.74
• TPSA: 303.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.28
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate?

The IUPAC name of 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate (CID 158666404) is 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate?

The canonical SMILES for 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2cc3c(N[C@@H]4CCN(c5ccc(C#N)cc5)CC4(C)C)c(C(N)=O)cnn3c2)C1=O.CC1(C)CN(c2ccc(C#N)cc2)CC[C@H]1Nc1c(C(N)=O)cnn2cc(N3CC[C@H](N)C3=O)cc12.

What is the InChIKey of 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate?

The InChIKey is IDKHSTSWXBNPGW-LQLRGENTSA-N. The full InChI is InChI=1S/C31H38N8O4.C26H30N8O2/c1-30(2,3)43-29(42)35-23-10-13-38(28(23)41)21-14-24-26(22(27(33)40)16-34-39(24)17-21)36-25-11-12-37(18-31(25,4)5)20-8-6-19(15-32)7-9-20;1-26(2)15-32(17-5-3-16(12-27)4-6-17)9-8-22(26)31-23-19(24(29)35)13-30-34-14-18(11-21(23)34)33-10-7-20(28)25(33)36/h6-9,14,16-17,23,25,36H,10-13,18H2,1-5H3,(H2,33,40)(H,35,42);3-6,11,13-14,20,22,31H,7-10,15,28H2,1-2H3,(H2,29,35)/t23-,25+;20-,22+/m00/s1.

What are the key properties of 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate?

6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 1073.28 g/mol, XLogP of 5.74, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;tert-butyl N-[(3S)-1-[3-carbamoyl-4-[[(4R)-1-(4-cyanophenyl)-3,3-dimethylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazin-6-yl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 158666404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158666404 — identifiers, structure, computed properties (public domain)

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