About [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol
[[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol (PubChem CID 174347426) has the molecular formula C23H24FN5O2
and a molecular weight of 421.48 g/mol. Its IUPAC name is [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol.
Molecular Properties
| Compound Name | [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol |
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| PubChem CID | 174347426 |
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| Molecular Formula | C23H24FN5O2 |
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| Molecular Weight | 421.48 g/mol |
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| Exact Mass | 421.19 |
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| IUPAC Name | [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol |
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| SMILES | COc1ccc(C2(NC(O)c3cc4ccc(-c5cn[nH]c5C)nc4n3C)CC2)c(F)c1 |
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| InChI | InChI=1S/C23H24FN5O2/c1-13-16(12-25-28-13)19-7-4-14-10-20(29(2)21(14)26-19)22(30)27-23(8-9-23)17-6-5-15(31-3)11-18(17)24/h4-7,10-12,22,27,30H,8-9H2,1-3H3,(H,25,28) |
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| InChIKey | IXWBRFSJTSRZTR-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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| TPSA | 87.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 421.48 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
The IUPAC name of [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol (CID 174347426) is [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol.
What is the SMILES notation for [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
The canonical SMILES for [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol is COc1ccc(C2(NC(O)c3cc4ccc(-c5cn[nH]c5C)nc4n3C)CC2)c(F)c1.
What is the InChIKey of [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
The InChIKey is IXWBRFSJTSRZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-13-16(12-25-28-13)19-7-4-14-10-20(29(2)21(14)26-19)22(30)27-23(8-9-23)17-6-5-15(31-3)11-18(17)24/h4-7,10-12,22,27,30H,8-9H2,1-3H3,(H,25,28).
What are the key properties of [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
[[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol has a molecular weight of 421.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-fluoro-4-methoxyphenyl)cyclopropyl]amino]-[1-methyl-6-(5-methyl-1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanol is sourced from PubChem (CID 174347426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).