Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
C29H32F2N8O3 — CID 90251824
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5COC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C29H32F2N8O3/c1-16-12-38(13-22(32)27(16)37(2)29(40)41-3)25-6-7-33-11-24(25)35-28-34-10-19-4-5-23(36-39(19)28)26-20(30)8-17(9-21(26)31)18-14-42-15-18/h4-11,16,18,22,27H,12-15,32H2,1-3H3,(H,34,35)/t16-,22+,27-/m0/s1
InChIKeyONYQCXPYMVFDID-LGHJZYJXSA-N
MW578.62 g/mol
LogP3.78
Rot. Bonds6
About Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 90251824) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate |
|---|---|
| PubChem CID | 90251824 |
| Molecular Formula | C29H32F2N8O3 |
| Molecular Weight | 578.62 g/mol |
| Exact Mass | 578.26 |
| IUPAC Name | methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate |
| SMILES | COC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5COC5)cc4F)nn23)C[C@@H]1C |
| InChI | InChI=1S/C29H32F2N8O3/c1-16-12-38(13-22(32)27(16)37(2)29(40)41-3)25-6-7-33-11-24(25)35-28-34-10-19-4-5-23(36-39(19)28)26-20(30)8-17(9-21(26)31)18-14-42-15-18/h4-11,16,18,22,27H,12-15,32H2,1-3H3,(H,34,35)/t16-,22+,27-/m0/s1 |
| InChIKey | ONYQCXPYMVFDID-LGHJZYJXSA-N |
| XLogP | 3.78 |
| TPSA | 123.14 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 578.62 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The IUPAC name of Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 90251824) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)[C@@H]1[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5COC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
The InChIKey is ONYQCXPYMVFDID-LGHJZYJXSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c1-16-12-38(13-22(32)27(16)37(2)29(40)41-3)25-6-7-33-11-24(25)35-28-34-10-19-4-5-23(36-39(19)28)26-20(30)8-17(9-21(26)31)18-14-42-15-18/h4-11,16,18,22,27H,12-15,32H2,1-3H3,(H,34,35)/t16-,22+,27-/m0/s1.
What are the key properties of Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate?
Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 578.62 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxetan-3-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 90251824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 90251824 — identifiers, structure, computed properties (public domain)
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