About N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (PubChem CID 118139509) has the molecular formula C25H30F3N7O3
and a molecular weight of 533.56 g/mol. Its IUPAC name is N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.
Molecular Properties
| Compound Name | N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide |
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| PubChem CID | 118139509 |
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| Molecular Formula | C25H30F3N7O3 |
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| Molecular Weight | 533.56 g/mol |
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| Exact Mass | 533.24 |
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| IUPAC Name | N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide |
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| SMILES | COCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)C)C4)c(C(F)(F)F)c3)n2)cn1 |
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| InChI | InChI=1S/C25H30F3N7O3/c1-16(2)38-20-14-34(15-20)24(36)30-11-18-5-4-17(10-21(18)25(26,27)28)22-6-7-29-23(33-22)32-19-12-31-35(13-19)8-9-37-3/h4-7,10,12-13,16,20H,8-9,11,14-15H2,1-3H3,(H,30,36)(H,29,32,33) |
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| InChIKey | ZRDWLVXYPNVFHU-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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| TPSA | 106.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.56 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The IUPAC name of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide (CID 118139509) is N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide.
What is the SMILES notation for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The canonical SMILES for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is COCCn1cc(Nc2nccc(-c3ccc(CNC(=O)N4CC(OC(C)C)C4)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
The InChIKey is ZRDWLVXYPNVFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-16(2)38-20-14-34(15-20)24(36)30-11-18-5-4-17(10-21(18)25(26,27)28)22-6-7-29-23(33-22)32-19-12-31-35(13-19)8-9-37-3/h4-7,10,12-13,16,20H,8-9,11,14-15H2,1-3H3,(H,30,36)(H,29,32,33).
What are the key properties of N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide?
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide is sourced from PubChem (CID 118139509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).