About 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide
2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 142325786) has the molecular formula C32H30ClFN6O3
and a molecular weight of 601.08 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide |
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| PubChem CID | 142325786 |
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| Molecular Formula | C32H30ClFN6O3 |
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| Molecular Weight | 601.08 g/mol |
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| Exact Mass | 600.21 |
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| IUPAC Name | 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide |
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| SMILES | Nc1ncc(-c2ccc(N3CCOCC3)nc2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1 |
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| InChI | InChI=1S/C32H30ClFN6O3/c33-28-16-24(34)6-7-26(28)20-1-3-21(4-2-20)32(42)40-10-9-25(19-40)38-31(41)27-15-23(18-37-30(27)35)22-5-8-29(36-17-22)39-11-13-43-14-12-39/h1-8,15-18,25H,9-14,19H2,(H2,35,37)(H,38,41)/t25-/m1/s1 |
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| InChIKey | KAWRFHHYSZORHJ-RUZDIDTESA-N |
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| XLogP | 4.67 |
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| TPSA | 113.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 601.08 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide (CID 142325786) is 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide is Nc1ncc(-c2ccc(N3CCOCC3)nc2)cc1C(=O)N[C@@H]1CCN(C(=O)c2ccc(-c3ccc(F)cc3Cl)cc2)C1.
What is the InChIKey of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is KAWRFHHYSZORHJ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H30ClFN6O3/c33-28-16-24(34)6-7-26(28)20-1-3-21(4-2-20)32(42)40-10-9-25(19-40)38-31(41)27-15-23(18-37-30(27)35)22-5-8-29(36-17-22)39-11-13-43-14-12-39/h1-8,15-18,25H,9-14,19H2,(H2,35,37)(H,38,41)/t25-/m1/s1.
What are the key properties of 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide?
2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 601.08 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R)-1-[4-(2-chloro-4-fluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 142325786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).