tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate

C50H69BrN10O6 — CID 159138005

About tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate

tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate (PubChem CID 159138005) has the molecular formula C50H69BrN10O6 and a molecular weight of 986.07 g/mol. Its IUPAC name is tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate
• PubChem CID: 159138005
• Molecular Formula: C50H69BrN10O6
• Molecular Weight: 986.07 g/mol
• Exact Mass: 984.46
• IUPAC Name: tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C.CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1(C)C
• InChI: InChI=1S/C28H37N5O3.C22H32BrN5O3/c1-26(2,3)36-25(35)30-17-28(6)13-12-22(27(28,4)5)32-23-20(24(29)34)15-31-33-16-19(14-21(23)33)18-10-8-7-9-11-18;1-20(2,3)31-19(30)25-12-22(6)8-7-16(21(22,4)5)27-17-14(18(24)29)10-26-28-11-13(23)9-15(17)28/h7-11,14-16,22,32H,12-13,17H2,1-6H3,(H2,29,34)(H,30,35);9-11,16,27H,7-8,12H2,1-6H3,(H2,24,29)(H,25,30)/t22-,28+;16-,22-/m01/s1
• InChIKey: KHSWIQOACAIFFT-UTZLWHDZSA-N
• XLogP: 9.56
• TPSA: 221.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.07
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate (CID 159138005) is tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C.CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccccc4)cc23)C1(C)C.

What is the InChIKey of tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate?

The InChIKey is KHSWIQOACAIFFT-UTZLWHDZSA-N. The full InChI is InChI=1S/C28H37N5O3.C22H32BrN5O3/c1-26(2,3)36-25(35)30-17-28(6)13-12-22(27(28,4)5)32-23-20(24(29)34)15-31-33-16-19(14-21(23)33)18-10-8-7-9-11-18;1-20(2,3)31-19(30)25-12-22(6)8-7-16(21(22,4)5)27-17-14(18(24)29)10-26-28-11-13(23)9-15(17)28/h7-11,14-16,22,32H,12-13,17H2,1-6H3,(H2,29,34)(H,30,35);9-11,16,27H,7-8,12H2,1-6H3,(H2,24,29)(H,25,30)/t22-,28+;16-,22-/m01/s1.

What are the key properties of tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate?

tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate has a molecular weight of 986.07 g/mol, XLogP of 9.56, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(1S,3R)-3-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate;tert-butyl N-[[(1S,3S)-3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]methyl]carbamate is sourced from PubChem (CID 159138005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).