About 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol
1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol (PubChem CID 134455468) has the molecular formula C23H26ClF2N5O3
and a molecular weight of 493.94 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol.
Molecular Properties
| Compound Name | 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol |
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| PubChem CID | 134455468 |
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| Molecular Formula | C23H26ClF2N5O3 |
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| Molecular Weight | 493.94 g/mol |
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| Exact Mass | 493.17 |
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| IUPAC Name | 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol |
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| SMILES | COc1cc(N2CCCC2O)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1 |
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| InChI | InChI=1S/C23H26ClF2N5O3/c1-33-16-11-13(30-9-4-5-18(30)32)7-8-14(16)27-15-12-17(24)28-22-20(15)29-23(21(25)26)31(22)19-6-2-3-10-34-19/h7-8,11-12,18-19,21,32H,2-6,9-10H2,1H3,(H,27,28) |
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| InChIKey | KZMZNDXZLQSKEE-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 84.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.94 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol?
The IUPAC name of 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol (CID 134455468) is 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol.
What is the SMILES notation for 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol?
The canonical SMILES for 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol is COc1cc(N2CCCC2O)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol?
The InChIKey is KZMZNDXZLQSKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O3/c1-33-16-11-13(30-9-4-5-18(30)32)7-8-14(16)27-15-12-17(24)28-22-20(15)29-23(21(25)26)31(22)19-6-2-3-10-34-19/h7-8,11-12,18-19,21,32H,2-6,9-10H2,1H3,(H,27,28).
What are the key properties of 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol?
1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol has a molecular weight of 493.94 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-3-methoxyphenyl]pyrrolidin-2-ol is sourced from PubChem (CID 134455468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).