About [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate
[3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 153321005) has the molecular formula C19H20F3N5O3
and a molecular weight of 423.40 g/mol. Its IUPAC name is [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate.
Molecular Properties
| Compound Name | [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate |
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| PubChem CID | 153321005 |
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| Molecular Formula | C19H20F3N5O3 |
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| Molecular Weight | 423.40 g/mol |
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| Exact Mass | 423.15 |
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| IUPAC Name | [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate |
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| SMILES | NC(N)=NC(=O)OCc1cccc(-c2cc(F)c(N3CC(OCCF)C3)nc2F)c1 |
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| InChI | InChI=1S/C19H20F3N5O3/c20-4-5-29-13-8-27(9-13)17-15(21)7-14(16(22)25-17)12-3-1-2-11(6-12)10-30-19(28)26-18(23)24/h1-3,6-7,13H,4-5,8-10H2,(H4,23,24,26,28) |
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| InChIKey | JKADYTOZPFEPDD-UHFFFAOYSA-N |
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| XLogP | 2.11 |
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| TPSA | 116.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 423.40 |
| LogP ≤ 5 | 2.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 153321005) is [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cc(F)c(N3CC(OCCF)C3)nc2F)c1.
What is the InChIKey of [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is JKADYTOZPFEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c20-4-5-29-13-8-27(9-13)17-15(21)7-14(16(22)25-17)12-3-1-2-11(6-12)10-30-19(28)26-18(23)24/h1-3,6-7,13H,4-5,8-10H2,(H4,23,24,26,28).
What are the key properties of [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate?
[3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 423.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,5-difluoro-6-[3-(2-fluoroethoxy)azetidin-1-yl]-3-pyridinyl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 153321005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).