About N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 137312903) has the molecular formula C34H27FN6O
and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
Molecular Properties
| Compound Name | N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine |
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| PubChem CID | 137312903 |
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| Molecular Formula | C34H27FN6O |
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| Molecular Weight | 554.63 g/mol |
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| Exact Mass | 554.22 |
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| IUPAC Name | N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine |
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| SMILES | COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1 |
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| InChI | InChI=1S/C34H27FN6O/c1-42-27-13-24(12-26(35)15-27)33-29-16-32(39-30(29)9-10-38-33)34-28-14-23(7-8-31(28)40-41-34)25-11-22(19-37-20-25)18-36-17-21-5-3-2-4-6-21/h2-16,19-20,36,39H,17-18H2,1H3,(H,40,41) |
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| InChIKey | SDCQXHNUHVRWLU-UHFFFAOYSA-N |
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| XLogP | 7.27 |
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| TPSA | 91.51 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.63 |
| LogP ≤ 5 | 7.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 137312903) is N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is COc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CNCc7ccccc7)c6)cc45)cc23)c1.
What is the InChIKey of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is SDCQXHNUHVRWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN6O/c1-42-27-13-24(12-26(35)15-27)33-29-16-32(39-30(29)9-10-38-33)34-28-14-23(7-8-31(28)40-41-34)25-11-22(19-37-20-25)18-36-17-21-5-3-2-4-6-21/h2-16,19-20,36,39H,17-18H2,1H3,(H,40,41).
What are the key properties of N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 554.63 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 137312903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).