About 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide
5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 67531822) has the molecular formula C30H24F3N7O4
and a molecular weight of 603.56 g/mol. Its IUPAC name is 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
Molecular Properties
| Compound Name | 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide |
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| PubChem CID | 67531822 |
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| Molecular Formula | C30H24F3N7O4 |
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| Molecular Weight | 603.56 g/mol |
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| Exact Mass | 603.18 |
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| IUPAC Name | 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide |
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| SMILES | NC(=O)c1cccnc1-c1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)ncn1 |
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| InChI | InChI=1S/C30H24F3N7O4/c31-30(32,33)22-15-19(3-5-25(22)39-10-12-43-13-11-39)38-29(42)40-9-7-18-14-20(4-6-24(18)40)44-26-16-23(36-17-37-26)27-21(28(34)41)2-1-8-35-27/h1-9,14-17H,10-13H2,(H2,34,41)(H,38,42) |
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| InChIKey | HLWCLNMGVXCKMC-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 137.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.56 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 67531822) is 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide is NC(=O)c1cccnc1-c1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is HLWCLNMGVXCKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O4/c31-30(32,33)22-15-19(3-5-25(22)39-10-12-43-13-11-39)38-29(42)40-9-7-18-14-20(4-6-24(18)40)44-26-16-23(36-17-37-26)27-21(28(34)41)2-1-8-35-27/h1-9,14-17H,10-13H2,(H2,34,41)(H,38,42).
What are the key properties of 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 603.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-carbamoyl-2-pyridinyl)pyrimidin-4-yl]oxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 67531822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).