About 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171539765) has the molecular formula C24H30FN5O
and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 171539765 |
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| Molecular Formula | C24H30FN5O |
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| Molecular Weight | 423.54 g/mol |
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| Exact Mass | 423.24 |
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| IUPAC Name | 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCC(N(C)c2ccnc(N[C@@H]3CCCN(c4cccc(F)c4)C3)c2)C1 |
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| InChI | InChI=1S/C24H30FN5O/c1-3-24(31)30-13-10-22(17-30)28(2)20-9-11-26-23(15-20)27-19-7-5-12-29(16-19)21-8-4-6-18(25)14-21/h3-4,6,8-9,11,14-15,19,22H,1,5,7,10,12-13,16-17H2,2H3,(H,26,27)/t19-,22?/m1/s1 |
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| InChIKey | RRODIOMRDIQKOB-LCQOSCCDSA-N |
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| XLogP | 3.52 |
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| TPSA | 51.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 423.54 |
| LogP ≤ 5 | 3.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 171539765) is 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2ccnc(N[C@@H]3CCCN(c4cccc(F)c4)C3)c2)C1.
What is the InChIKey of 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RRODIOMRDIQKOB-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-3-24(31)30-13-10-22(17-30)28(2)20-9-11-26-23(15-20)27-19-7-5-12-29(16-19)21-8-4-6-18(25)14-21/h3-4,6,8-9,11,14-15,19,22H,1,5,7,10,12-13,16-17H2,2H3,(H,26,27)/t19-,22?/m1/s1.
What are the key properties of 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 423.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171539765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).