6-bromo-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

C53H61BrN14O5 — CID 161007377

About 6-bromo-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-bromo-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 161007377) has the molecular formula C53H61BrN14O5 and a molecular weight of 1054.07 g/mol. Its IUPAC name is 6-bromo-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-bromo-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: 161007377
• Molecular Formula: C53H61BrN14O5
• Molecular Weight: 1054.07 g/mol
• Exact Mass: 1052.41
• IUPAC Name: 6-bromo-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(Br)cc12
• InChI: InChI=1S/C31H38N8O4.C22H23BrN6O/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;1-22(2)13-28(16-5-3-14(10-24)4-6-16)8-7-19(22)27-20-17(21(25)30)11-26-29-12-15(23)9-18(20)29/h6-9,14,16-17,23,25,36H,10-13,18H2,1-5H3,(H2,33,40)(H,35,42);3-6,9,11-12,19,27H,7-8,13H2,1-2H3,(H2,25,30)/t23-,25+;19-/m01/s1
• InChIKey: TWRJINWNZBWUHU-NCNLSVNMSA-N
• XLogP: 7.44
• TPSA: 257.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.07
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-bromo-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-bromo-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 161007377) is 6-bromo-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-bromo-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-bromo-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(Br)cc12.

What is the InChIKey of 6-bromo-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 TWRJINWNZBWUHU-NCNLSVNMSA-N. The full InChI is InChI=1S/C31H38N8O4.C22H23BrN6O/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;1-22(2)13-28(16-5-3-14(10-24)4-6-16)8-7-19(22)27-20-17(21(25)30)11-26-29-12-15(23)9-18(20)29/h6-9,14,16-17,23,25,36H,10-13,18H2,1-5H3,(H2,33,40)(H,35,42);3-6,9,11-12,19,27H,7-8,13H2,1-2H3,(H2,25,30)/t23-,25+;19-/m01/s1.

What are the key properties of 6-bromo-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-bromo-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 1054.07 g/mol, XLogP of 7.44, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-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 161007377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).