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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-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
SMILESCC(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
InChIInChI=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
InChIKeyKHSWIQOACAIFFT-UTZLWHDZSA-N
MW986.07 g/mol
LogP9.56
Rot. Bonds11
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).
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Sources
- PubChem CID 159138005 — identifiers, structure, computed properties (public domain)
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