About N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (PubChem CID 58345230) has the molecular formula C32H25FN6O2
and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
Molecular Properties
| Compound Name | N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide |
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| PubChem CID | 58345230 |
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| Molecular Formula | C32H25FN6O2 |
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| Molecular Weight | 544.59 g/mol |
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| Exact Mass | 544.20 |
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| IUPAC Name | N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide |
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| SMILES | Nc1ncccc1-c1nc2ccc(-c3cccc(CO)c3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1 |
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| InChI | InChI=1S/C32H25FN6O2/c33-24-7-2-6-23(17-24)32(41)36-18-20-9-11-25(12-10-20)39-30(26-8-3-15-35-29(26)34)38-28-14-13-27(37-31(28)39)22-5-1-4-21(16-22)19-40/h1-17,40H,18-19H2,(H2,34,35)(H,36,41) |
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| InChIKey | JLPTUADNDIYKKL-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 118.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.59 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide (CID 58345230) is N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CO)c3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
The InChIKey is JLPTUADNDIYKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O2/c33-24-7-2-6-23(17-24)32(41)36-18-20-9-11-25(12-10-20)39-30(26-8-3-15-35-29(26)34)38-28-14-13-27(37-31(28)39)22-5-1-4-21(16-22)19-40/h1-17,40H,18-19H2,(H2,34,35)(H,36,41).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide?
N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 544.59 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)-5-[3-(hydroxymethyl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 58345230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).