About 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (PubChem CID 118901127) has the molecular formula C30H33FN6O3
and a molecular weight of 544.63 g/mol. Its IUPAC name is 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
Molecular Properties
| Compound Name | 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide |
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| PubChem CID | 118901127 |
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| Molecular Formula | C30H33FN6O3 |
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| Molecular Weight | 544.63 g/mol |
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| Exact Mass | 544.26 |
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| IUPAC Name | 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide |
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| SMILES | CNC(=O)n1ccc2cc(N(CCF)c3ccnc(NC(=O)c4ccc(CCN5CCOCC5)cc4)c3)ccc21 |
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| InChI | InChI=1S/C30H33FN6O3/c1-32-30(39)37-14-10-24-20-25(6-7-27(24)37)36(15-11-31)26-8-12-33-28(21-26)34-29(38)23-4-2-22(3-5-23)9-13-35-16-18-40-19-17-35/h2-8,10,12,14,20-21H,9,11,13,15-19H2,1H3,(H,32,39)(H,33,34,38) |
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| InChIKey | YGWWVHXOPCBOAG-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 91.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.63 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The IUPAC name of 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (CID 118901127) is 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is CNC(=O)n1ccc2cc(N(CCF)c3ccnc(NC(=O)c4ccc(CCN5CCOCC5)cc4)c3)ccc21.
What is the InChIKey of 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The InChIKey is YGWWVHXOPCBOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-32-30(39)37-14-10-24-20-25(6-7-27(24)37)36(15-11-31)26-8-12-33-28(21-26)34-29(38)23-4-2-22(3-5-23)9-13-35-16-18-40-19-17-35/h2-8,10,12,14,20-21H,9,11,13,15-19H2,1H3,(H,32,39)(H,33,34,38).
What are the key properties of 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoroethyl-[2-[[4-(2-morpholin-4-ylethyl)benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 118901127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).