About tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 146296422) has the molecular formula C26H25ClF2N4O3
and a molecular weight of 514.96 g/mol. Its IUPAC name is tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate |
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| PubChem CID | 146296422 |
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| Molecular Formula | C26H25ClF2N4O3 |
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| Molecular Weight | 514.96 g/mol |
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| Exact Mass | 514.16 |
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| IUPAC Name | tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate |
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| SMILES | CC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1c(F)cnc2c1ccn2C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H25ClF2N4O3/c1-13(2)21-20(11-17(24(34)32-21)16-10-14(27)6-7-18(16)28)31-22-15-8-9-33(23(15)30-12-19(22)29)25(35)36-26(3,4)5/h6-13H,1-5H3,(H,30,31)(H,32,34) |
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| InChIKey | YSPUBIUTZYTBCQ-UHFFFAOYSA-N |
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| XLogP | 6.97 |
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| TPSA | 89.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.96 |
| LogP ≤ 5 | 6.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate (CID 146296422) is tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)c1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1c(F)cnc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is YSPUBIUTZYTBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3/c1-13(2)21-20(11-17(24(34)32-21)16-10-14(27)6-7-18(16)28)31-22-15-8-9-33(23(15)30-12-19(22)29)25(35)36-26(3,4)5/h6-13H,1-5H3,(H,30,31)(H,32,34).
What are the key properties of tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 514.96 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(5-chloro-2-fluorophenyl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 146296422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).