About [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol
[[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (PubChem CID 137287333) has the molecular formula C29H20FN7OS
and a molecular weight of 533.59 g/mol. Its IUPAC name is [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.
Molecular Properties
| Compound Name | [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol |
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| PubChem CID | 137287333 |
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| Molecular Formula | C29H20FN7OS |
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| Molecular Weight | 533.59 g/mol |
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| Exact Mass | 533.14 |
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| IUPAC Name | [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol |
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| SMILES | OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccsc6)c5[nH]4)c3c2F)c1)c1ccccc1 |
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| InChI | InChI=1S/C29H20FN7OS/c30-24-20(18-12-19(14-31-13-18)33-29(38)16-4-2-1-3-5-16)6-7-22-23(24)26(37-36-22)28-34-25-21(17-9-11-39-15-17)8-10-32-27(25)35-28/h1-15,29,33,38H,(H,36,37)(H,32,34,35) |
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| InChIKey | WINVUBDTVFVTHT-UHFFFAOYSA-N |
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| XLogP | 6.53 |
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| TPSA | 115.40 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.59 |
| LogP ≤ 5 | 6.53 |
| 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-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The IUPAC name of [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol (CID 137287333) is [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol.
What is the SMILES notation for [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The canonical SMILES for [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is OC(Nc1cncc(-c2ccc3[nH]nc(-c4nc5nccc(-c6ccsc6)c5[nH]4)c3c2F)c1)c1ccccc1.
What is the InChIKey of [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
The InChIKey is WINVUBDTVFVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7OS/c30-24-20(18-12-19(14-31-13-18)33-29(38)16-4-2-1-3-5-16)6-7-22-23(24)26(37-36-22)28-34-25-21(17-9-11-39-15-17)8-10-32-27(25)35-28/h1-15,29,33,38H,(H,36,37)(H,32,34,35).
What are the key properties of [[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol?
[[5-[4-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol has a molecular weight of 533.59 g/mol, XLogP of 6.53, 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-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]amino]-phenylmethanol is sourced from PubChem (CID 137287333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).