Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
C30H36FN7O4 — CID 139316416
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)OC2CCC2)CC1
InChIInChI=1S/C30H36FN7O4/c1-30(2,41)27(31)17-34-28(39)23-16-33-25(26-11-10-21-12-18(14-32)15-35-38(21)26)13-24(23)36-19-6-8-20(9-7-19)37-29(40)42-22-4-3-5-22/h10-13,15-16,19-20,22,27,41H,3-9,17H2,1-2H3,(H,33,36)(H,34,39)(H,37,40)/t19?,20?,27-/m1/s1
InChIKeyISRSYLMJSAWEJU-HRYTWTRCSA-N
MW577.66 g/mol
LogP4.11
Rot. Bonds9
About Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate
Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 139316416) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate.
Molecular Properties
| Compound Name | Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate |
|---|---|
| PubChem CID | 139316416 |
| Molecular Formula | C30H36FN7O4 |
| Molecular Weight | 577.66 g/mol |
| Exact Mass | 577.28 |
| IUPAC Name | cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate |
| SMILES | CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)OC2CCC2)CC1 |
| InChI | InChI=1S/C30H36FN7O4/c1-30(2,41)27(31)17-34-28(39)23-16-33-25(26-11-10-21-12-18(14-32)15-35-38(21)26)13-24(23)36-19-6-8-20(9-7-19)37-29(40)42-22-4-3-5-22/h10-13,15-16,19-20,22,27,41H,3-9,17H2,1-2H3,(H,33,36)(H,34,39)(H,37,40)/t19?,20?,27-/m1/s1 |
| InChIKey | ISRSYLMJSAWEJU-HRYTWTRCSA-N |
| XLogP | 4.11 |
| TPSA | 153.67 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 577.66 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate?
The IUPAC name of Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate (CID 139316416) is cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate?
The canonical SMILES for Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(NC(=O)OC2CCC2)CC1.
What is the InChIKey of Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate?
The InChIKey is ISRSYLMJSAWEJU-HRYTWTRCSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-30(2,41)27(31)17-34-28(39)23-16-33-25(26-11-10-21-12-18(14-32)15-35-38(21)26)13-24(23)36-19-6-8-20(9-7-19)37-29(40)42-22-4-3-5-22/h10-13,15-16,19-20,22,27,41H,3-9,17H2,1-2H3,(H,33,36)(H,34,39)(H,37,40)/t19?,20?,27-/m1/s1.
What are the key properties of Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate?
Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 577.66 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclobutyl N-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 139316416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139316416 — identifiers, structure, computed properties (public domain)
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