About 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114401) has the molecular formula C33H40FN7O2
and a molecular weight of 585.73 g/mol. Its IUPAC name is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide |
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| PubChem CID | 118114401 |
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| Molecular Formula | C33H40FN7O2 |
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| Molecular Weight | 585.73 g/mol |
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| Exact Mass | 585.32 |
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| IUPAC Name | 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide |
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| SMILES | NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3ccc(F)cc3)C2)nc1Nc1ccc(C2CCN(C3CCCC3)CC2)cc1 |
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| InChI | InChI=1S/C33H40FN7O2/c34-25-11-7-24(8-12-25)33(43)38-27-4-3-17-41(21-27)29-20-36-30(31(35)42)32(39-29)37-26-13-9-22(10-14-26)23-15-18-40(19-16-23)28-5-1-2-6-28/h7-14,20,23,27-28H,1-6,15-19,21H2,(H2,35,42)(H,37,39)(H,38,43)/t27-/m1/s1 |
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| InChIKey | VNGLFSKNXAELLE-HHHXNRCGSA-N |
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| XLogP | 4.98 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 585.73 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 118114401) is 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3ccc(F)cc3)C2)nc1Nc1ccc(C2CCN(C3CCCC3)CC2)cc1.
What is the InChIKey of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is VNGLFSKNXAELLE-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H40FN7O2/c34-25-11-7-24(8-12-25)33(43)38-27-4-3-17-41(21-27)29-20-36-30(31(35)42)32(39-29)37-26-13-9-22(10-14-26)23-15-18-40(19-16-23)28-5-1-2-6-28/h7-14,20,23,27-28H,1-6,15-19,21H2,(H2,35,42)(H,37,39)(H,38,43)/t27-/m1/s1.
What are the key properties of 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 585.73 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-fluorobenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).