About 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129031827) has the molecular formula C27H22ClF3N4O3
and a molecular weight of 542.95 g/mol. Its IUPAC name is 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
Molecular Properties
| Compound Name | 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one |
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| PubChem CID | 129031827 |
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| Molecular Formula | C27H22ClF3N4O3 |
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| Molecular Weight | 542.95 g/mol |
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| Exact Mass | 542.13 |
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| IUPAC Name | 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one |
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| SMILES | C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4cccc(C(F)(F)F)c4)c(Cl)c3)c3cnccc32)C1 |
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| InChI | InChI=1S/C27H22ClF3N4O3/c1-2-25(36)33-11-9-20(15-33)35-22-8-10-32-14-23(22)34(26(35)37)19-6-7-24(21(28)13-19)38-16-17-4-3-5-18(12-17)27(29,30)31/h2-8,10,12-14,20H,1,9,11,15-16H2/t20-/m1/s1 |
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| InChIKey | ZPCMWGVHRJANEF-HXUWFJFHSA-N |
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| XLogP | 5.40 |
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| TPSA | 69.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.95 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129031827) is 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(OCc4cccc(C(F)(F)F)c4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is ZPCMWGVHRJANEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H22ClF3N4O3/c1-2-25(36)33-11-9-20(15-33)35-22-8-10-32-14-23(22)34(26(35)37)19-6-7-24(21(28)13-19)38-16-17-4-3-5-18(12-17)27(29,30)31/h2-8,10,12-14,20H,1,9,11,15-16H2/t20-/m1/s1.
What are the key properties of 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 542.95 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129031827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).