About 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide
3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide (PubChem CID 69164673) has the molecular formula C31H30FN5O4
and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide.
Molecular Properties
| Compound Name | 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide |
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| PubChem CID | 69164673 |
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| Molecular Formula | C31H30FN5O4 |
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| Molecular Weight | 555.61 g/mol |
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| Exact Mass | 555.23 |
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| IUPAC Name | 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide |
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| SMILES | COc1c(F)cc(N2CCOCC2)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1 |
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| InChI | InChI=1S/C31H30FN5O4/c1-20-26(22-5-7-23(8-6-22)30(38)35-18-21-4-3-9-33-17-21)14-24(19-34-20)36-31(39)27-15-25(16-28(32)29(27)40-2)37-10-12-41-13-11-37/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,35,38)(H,36,39) |
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| InChIKey | HJTLJGKGMZLTKF-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 105.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.61 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide (CID 69164673) is 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide is COc1c(F)cc(N2CCOCC2)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide?
The InChIKey is HJTLJGKGMZLTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-20-26(22-5-7-23(8-6-22)30(38)35-18-21-4-3-9-33-17-21)14-24(19-34-20)36-31(39)27-15-25(16-28(32)29(27)40-2)37-10-12-41-13-11-37/h3-9,14-17,19H,10-13,18H2,1-2H3,(H,35,38)(H,36,39).
What are the key properties of 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide?
3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide has a molecular weight of 555.61 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 69164673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).