About tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate
tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 22965641) has the molecular formula C26H26FN5O3
and a molecular weight of 475.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate |
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| PubChem CID | 22965641 |
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| Molecular Formula | C26H26FN5O3 |
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| Molecular Weight | 475.52 g/mol |
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| Exact Mass | 475.20 |
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| IUPAC Name | tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate |
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| SMILES | C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1 |
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| InChI | InChI=1S/C26H26FN5O3/c1-15(29-25(34)35-26(2,3)4)24(33)31-20-10-9-19-21(16-11-13-28-14-12-16)22(32-23(19)30-20)17-5-7-18(27)8-6-17/h5-15H,1-4H3,(H,29,34)(H2,30,31,32,33)/t15-/m1/s1 |
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| InChIKey | RXDBWYKXNOSUNX-OAHLLOKOSA-N |
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| XLogP | 5.28 |
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| TPSA | 109.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.52 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate (CID 22965641) is tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is RXDBWYKXNOSUNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-15(29-25(34)35-26(2,3)4)24(33)31-20-10-9-19-21(16-11-13-28-14-12-16)22(32-23(19)30-20)17-5-7-18(27)8-6-17/h5-15H,1-4H3,(H,29,34)(H2,30,31,32,33)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 475.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22965641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).