About 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 136937081) has the molecular formula C30H27FN8O
and a molecular weight of 534.60 g/mol. Its IUPAC name is 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.
Molecular Properties
| Compound Name | 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine |
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| PubChem CID | 136937081 |
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| Molecular Formula | C30H27FN8O |
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| Molecular Weight | 534.60 g/mol |
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| Exact Mass | 534.23 |
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| IUPAC Name | 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine |
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| SMILES | Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1 |
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| InChI | InChI=1S/C30H27FN8O/c31-21-11-19(13-23(15-21)40-10-9-39-7-1-2-8-39)27-29-26(5-6-34-27)35-30(36-29)28-24-14-18(3-4-25(24)37-38-28)20-12-22(32)17-33-16-20/h3-6,11-17H,1-2,7-10,32H2,(H,35,36)(H,37,38) |
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| InChIKey | JVKBIGLQUVUVKY-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 121.63 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.60 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?
The IUPAC name of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 136937081) is 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.
What is the SMILES notation for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?
The canonical SMILES for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?
The InChIKey is JVKBIGLQUVUVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O/c31-21-11-19(13-23(15-21)40-10-9-39-7-1-2-8-39)27-29-26(5-6-34-27)35-30(36-29)28-24-14-18(3-4-25(24)37-38-28)20-12-22(32)17-33-16-20/h3-6,11-17H,1-2,7-10,32H2,(H,35,36)(H,37,38).
What are the key properties of 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?
5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 534.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 136937081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).