About [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137177855) has the molecular formula C30H21FN8O
and a molecular weight of 528.55 g/mol. Its IUPAC name is [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.
Molecular Properties
| Compound Name | [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol |
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| PubChem CID | 137177855 |
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| Molecular Formula | C30H21FN8O |
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| Molecular Weight | 528.55 g/mol |
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| Exact Mass | 528.18 |
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| IUPAC Name | [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol |
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| SMILES | OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)nccc5[nH]4)c3c2F)c1)c1ccccc1 |
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| InChI | InChI=1S/C30H21FN8O/c31-25-21(19-14-20(16-33-15-19)35-30(40)18-4-2-1-3-5-18)6-7-22-24(25)28(39-38-22)29-36-23-10-13-34-26(27(23)37-29)17-8-11-32-12-9-17/h1-16,30,35,40H,(H,36,37)(H,38,39) |
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| InChIKey | NMBYRQFXQNFKSJ-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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| TPSA | 128.29 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.55 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The IUPAC name of [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137177855) is [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.
What is the SMILES notation for [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The canonical SMILES for [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)nccc5[nH]4)c3c2F)c1)c1ccccc1.
What is the InChIKey of [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The InChIKey is NMBYRQFXQNFKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN8O/c31-25-21(19-14-20(16-33-15-19)35-30(40)18-4-2-1-3-5-18)6-7-22-24(25)28(39-38-22)29-36-23-10-13-34-26(27(23)37-29)17-8-11-32-12-9-17/h1-16,30,35,40H,(H,36,37)(H,38,39).
What are the key properties of [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
[[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 528.55 g/mol, XLogP of 5.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-fluoro-3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137177855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).