About [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 54576378) has the molecular formula C28H30ClFN4O2
and a molecular weight of 509.03 g/mol. Its IUPAC name is [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone |
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| PubChem CID | 54576378 |
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| Molecular Formula | C28H30ClFN4O2 |
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| Molecular Weight | 509.03 g/mol |
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| Exact Mass | 508.20 |
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| IUPAC Name | [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone |
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| SMILES | Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)cccc1Cl |
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| InChI | InChI=1S/C28H30ClFN4O2/c29-24-6-3-7-25(30)23(24)18-36-26-15-21(16-32-27(26)31)19-8-10-20(11-9-19)28(35)34-14-4-5-22(34)17-33-12-1-2-13-33/h3,6-11,15-16,22H,1-2,4-5,12-14,17-18H2,(H2,31,32)/t22-/m1/s1 |
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| InChIKey | LDEBBWLEDFNOEV-JOCHJYFZSA-N |
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| XLogP | 5.40 |
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| TPSA | 71.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.03 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 54576378) is [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3CN3CCCC3)cc2)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LDEBBWLEDFNOEV-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30ClFN4O2/c29-24-6-3-7-25(30)23(24)18-36-26-15-21(16-32-27(26)31)19-8-10-20(11-9-19)28(35)34-14-4-5-22(34)17-33-12-1-2-13-33/h3,6-11,15-16,22H,1-2,4-5,12-14,17-18H2,(H2,31,32)/t22-/m1/s1.
What are the key properties of [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 509.03 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 54576378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).