About 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide
5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide (PubChem CID 145020799) has the molecular formula C30H33FN6O2
and a molecular weight of 528.63 g/mol. Its IUPAC name is 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide |
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| PubChem CID | 145020799 |
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| Molecular Formula | C30H33FN6O2 |
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| Molecular Weight | 528.63 g/mol |
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| Exact Mass | 528.26 |
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| IUPAC Name | 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide |
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| SMILES | CCN1CCC(c2ccc(C(=O)Nc3cc(N(C)c4ccc5c(ccn5C(=O)NC)c4F)ccn3)cc2)CC1 |
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| InChI | InChI=1S/C30H33FN6O2/c1-4-36-16-12-21(13-17-36)20-5-7-22(8-6-20)29(38)34-27-19-23(11-15-33-27)35(3)26-10-9-25-24(28(26)31)14-18-37(25)30(39)32-2/h5-11,14-15,18-19,21H,4,12-13,16-17H2,1-3H3,(H,32,39)(H,33,34,38) |
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| InChIKey | YNRHMSHTVPGVNE-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 82.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.63 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide?
The IUPAC name of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide (CID 145020799) is 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide is CCN1CCC(c2ccc(C(=O)Nc3cc(N(C)c4ccc5c(ccn5C(=O)NC)c4F)ccn3)cc2)CC1.
What is the InChIKey of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide?
The InChIKey is YNRHMSHTVPGVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-4-36-16-12-21(13-17-36)20-5-7-22(8-6-20)29(38)34-27-19-23(11-15-33-27)35(3)26-10-9-25-24(28(26)31)14-18-37(25)30(39)32-2/h5-11,14-15,18-19,21H,4,12-13,16-17H2,1-3H3,(H,32,39)(H,33,34,38).
What are the key properties of 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide?
5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide has a molecular weight of 528.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-(1-ethylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]-methylamino]-4-fluoro-N-methylindole-1-carboxamide is sourced from PubChem (CID 145020799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).