About 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one (PubChem CID 170960241) has the molecular formula C27H23F3N6O3
and a molecular weight of 536.51 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one.
Molecular Properties
| Compound Name | 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one |
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| PubChem CID | 170960241 |
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| Molecular Formula | C27H23F3N6O3 |
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| Molecular Weight | 536.51 g/mol |
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| Exact Mass | 536.18 |
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| IUPAC Name | 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one |
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| SMILES | Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCO[C@H](C(F)(F)F)C5)c5ccccc54)cc3)cncc21 |
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| InChI | InChI=1S/C27H23F3N6O3/c1-33-23-14-31-12-19(20(23)13-32-33)17-6-8-18(9-7-17)36-22-5-3-2-4-21(22)35(26(36)38)16-25(37)34-10-11-39-24(15-34)27(28,29)30/h2-9,12-14,24H,10-11,15-16H2,1H3/t24-/m0/s1 |
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| InChIKey | SMETUFAOMRMIKS-DEOSSOPVSA-N |
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| XLogP | 3.53 |
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| TPSA | 87.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.51 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one (CID 170960241) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one is Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCO[C@H](C(F)(F)F)C5)c5ccccc54)cc3)cncc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one?
The InChIKey is SMETUFAOMRMIKS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23F3N6O3/c1-33-23-14-31-12-19(20(23)13-32-33)17-6-8-18(9-7-17)36-22-5-3-2-4-21(22)35(26(36)38)16-25(37)34-10-11-39-24(15-34)27(28,29)30/h2-9,12-14,24H,10-11,15-16H2,1H3/t24-/m0/s1.
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one has a molecular weight of 536.51 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 170960241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).