About 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118919225) has the molecular formula C24H20F3N5O3
and a molecular weight of 483.45 g/mol. Its IUPAC name is 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 118919225 |
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| Molecular Formula | C24H20F3N5O3 |
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| Molecular Weight | 483.45 g/mol |
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| Exact Mass | 483.15 |
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| IUPAC Name | 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
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| SMILES | C#Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cn1 |
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| InChI | InChI=1S/C24H20F3N5O3/c1-2-21-28-11-17(12-29-21)20-9-16(10-30-22(20)32-8-7-15(13-32)14-33)23(34)31-18-3-5-19(6-4-18)35-24(25,26)27/h1,3-6,9-12,15,33H,7-8,13-14H2,(H,31,34)/t15-/m0/s1 |
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| InChIKey | BNHLUDHGNJGCLW-HNNXBMFYSA-N |
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| XLogP | 3.49 |
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| TPSA | 100.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 483.45 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118919225) is 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is C#Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@H](CO)C2)cn1.
What is the InChIKey of 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is BNHLUDHGNJGCLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-2-21-28-11-17(12-29-21)20-9-16(10-30-22(20)32-8-7-15(13-32)14-33)23(34)31-18-3-5-19(6-4-18)35-24(25,26)27/h1,3-6,9-12,15,33H,7-8,13-14H2,(H,31,34)/t15-/m0/s1.
What are the key properties of 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethynylpyrimidin-5-yl)-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118919225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).