About 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 91545021) has the molecular formula C27H31F3N4O
and a molecular weight of 484.57 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide |
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| PubChem CID | 91545021 |
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| Molecular Formula | C27H31F3N4O |
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| Molecular Weight | 484.57 g/mol |
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| Exact Mass | 484.24 |
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| IUPAC Name | 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide |
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| SMILES | CC1(CCNc2ccc(-c3c(C(N)=O)c4cc(C(F)(F)F)cnc4n3C3CCCCC3)cc2)CC1 |
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| InChI | InChI=1S/C27H31F3N4O/c1-26(11-12-26)13-14-32-19-9-7-17(8-10-19)23-22(24(31)35)21-15-18(27(28,29)30)16-33-25(21)34(23)20-5-3-2-4-6-20/h7-10,15-16,20,32H,2-6,11-14H2,1H3,(H2,31,35) |
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| InChIKey | OCLCOWAMFKHSIK-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 72.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.57 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 91545021) is 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is CC1(CCNc2ccc(-c3c(C(N)=O)c4cc(C(F)(F)F)cnc4n3C3CCCCC3)cc2)CC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is OCLCOWAMFKHSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-26(11-12-26)13-14-32-19-9-7-17(8-10-19)23-22(24(31)35)21-15-18(27(28,29)30)16-33-25(21)34(23)20-5-3-2-4-6-20/h7-10,15-16,20,32H,2-6,11-14H2,1H3,(H2,31,35).
What are the key properties of 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 484.57 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[2-(1-methylcyclopropyl)ethylamino]phenyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 91545021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).