N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide
C40H45F2N5O4Si — CID 142503991
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C2(C(=O)N(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C40H45F2N5O4Si/c1-38(2,3)52(31-11-7-5-8-12-31,32-13-9-6-10-14-32)51-26-25-47(28-36(48)45-35-20-19-33-34(44-35)27-43-46-33)37(49)39(21-23-40(41,42)24-22-39)29-15-17-30(50-4)18-16-29/h5-20,27H,21-26,28H2,1-4H3,(H,43,46)(H,44,45,48)
InChIKeyKKVCKQLXZNRWCE-UHFFFAOYSA-N
MW725.91 g/mol
LogP6.46
Rot. Bonds12
About N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide
N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide (PubChem CID 142503991) has the molecular formula C40H45F2N5O4Si and a molecular weight of 725.91 g/mol. Its IUPAC name is N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide |
|---|---|
| PubChem CID | 142503991 |
| Molecular Formula | C40H45F2N5O4Si |
| Molecular Weight | 725.91 g/mol |
| Exact Mass | 725.32 |
| IUPAC Name | N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide |
| SMILES | COc1ccc(C2(C(=O)N(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1 |
| InChI | InChI=1S/C40H45F2N5O4Si/c1-38(2,3)52(31-11-7-5-8-12-31,32-13-9-6-10-14-32)51-26-25-47(28-36(48)45-35-20-19-33-34(44-35)27-43-46-33)37(49)39(21-23-40(41,42)24-22-39)29-15-17-30(50-4)18-16-29/h5-20,27H,21-26,28H2,1-4H3,(H,43,46)(H,44,45,48) |
| InChIKey | KKVCKQLXZNRWCE-UHFFFAOYSA-N |
| XLogP | 6.46 |
| TPSA | 109.44 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 725.91 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide (CID 142503991) is N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide is COc1ccc(C2(C(=O)N(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide?
The InChIKey is KKVCKQLXZNRWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N5O4Si/c1-38(2,3)52(31-11-7-5-8-12-31,32-13-9-6-10-14-32)51-26-25-47(28-36(48)45-35-20-19-33-34(44-35)27-43-46-33)37(49)39(21-23-40(41,42)24-22-39)29-15-17-30(50-4)18-16-29/h5-20,27H,21-26,28H2,1-4H3,(H,43,46)(H,44,45,48).
What are the key properties of N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide?
N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide has a molecular weight of 725.91 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4,4-difluoro-1-(4-methoxyphenyl)-N-[2-oxo-2-(1H-pyrazolo[4,5-b]pyridin-5-ylamino)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142503991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 142503991 — identifiers, structure, computed properties (public domain)
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