About 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (PubChem CID 142516338) has the molecular formula C32H28FN5O4
and a molecular weight of 565.61 g/mol. Its IUPAC name is 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide |
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| PubChem CID | 142516338 |
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| Molecular Formula | C32H28FN5O4 |
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| Molecular Weight | 565.61 g/mol |
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| Exact Mass | 565.21 |
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| IUPAC Name | 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide |
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| SMILES | NC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3ccc(OCc4ccccc4)cc3n2CC2CC2)cc1F |
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| InChI | InChI=1S/C32H28FN5O4/c33-25-15-22(10-13-28(25)42-31-24(30(34)40)7-4-14-35-31)16-29(39)37-32-36-26-12-11-23(41-19-21-5-2-1-3-6-21)17-27(26)38(32)18-20-8-9-20/h1-7,10-15,17,20H,8-9,16,18-19H2,(H2,34,40)(H,36,37,39) |
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| InChIKey | SMJDDHFPTIDCDR-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 121.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 565.61 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (CID 142516338) is 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is NC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3ccc(OCc4ccccc4)cc3n2CC2CC2)cc1F.
What is the InChIKey of 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The InChIKey is SMJDDHFPTIDCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O4/c33-25-15-22(10-13-28(25)42-31-24(30(34)40)7-4-14-35-31)16-29(39)37-32-36-26-12-11-23(41-19-21-5-2-1-3-6-21)17-27(26)38(32)18-20-8-9-20/h1-7,10-15,17,20H,8-9,16,18-19H2,(H2,34,40)(H,36,37,39).
What are the key properties of 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-(cyclopropylmethyl)-6-phenylmethoxybenzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 142516338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).