About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide (PubChem CID 10141883) has the molecular formula C22H18ClF3N8O
and a molecular weight of 502.89 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide.
Molecular Properties
| Compound Name | N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide |
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| PubChem CID | 10141883 |
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| Molecular Formula | C22H18ClF3N8O |
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| Molecular Weight | 502.89 g/mol |
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| Exact Mass | 502.12 |
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| IUPAC Name | N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide |
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| SMILES | O=C(Cc1ccnc(NCC(F)(F)c2ccccn2)c1F)NCc1cc(Cl)ccc1-n1cnnn1 |
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| InChI | InChI=1S/C22H18ClF3N8O/c23-16-4-5-17(34-13-31-32-33-34)15(9-16)11-29-19(35)10-14-6-8-28-21(20(14)24)30-12-22(25,26)18-3-1-2-7-27-18/h1-9,13H,10-12H2,(H,28,30)(H,29,35) |
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| InChIKey | FQIBMXCGOJAUON-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 110.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.89 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide?
The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide (CID 10141883) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide.
What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide?
The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide is O=C(Cc1ccnc(NCC(F)(F)c2ccccn2)c1F)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide?
The InChIKey is FQIBMXCGOJAUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N8O/c23-16-4-5-17(34-13-31-32-33-34)15(9-16)11-29-19(35)10-14-6-8-28-21(20(14)24)30-12-22(25,26)18-3-1-2-7-27-18/h1-9,13H,10-12H2,(H,28,30)(H,29,35).
What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide?
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide has a molecular weight of 502.89 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetamide is sourced from PubChem (CID 10141883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).