About tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid
tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid (PubChem CID 121249007) has the molecular formula C23H29F2N5O3
and a molecular weight of 461.51 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid.
Molecular Properties
| Compound Name | tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid |
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| PubChem CID | 121249007 |
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| Molecular Formula | C23H29F2N5O3 |
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| Molecular Weight | 461.51 g/mol |
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| Exact Mass | 461.22 |
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| IUPAC Name | tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid |
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| SMILES | C=CC[C@@H](c1ccnc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)c1)N(C(=O)O)C(C)(C)C |
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| InChI | InChI=1S/C23H29F2N5O3/c1-7-9-18(29(22(32)33)23(4,5)6)15-10-11-26-16(12-15)19-17(13-27-30(19)21(24)25)28-20(31)14(3)8-2/h7-8,10-14,18,21H,1-2,9H2,3-6H3,(H,28,31)(H,32,33)/t14-,18+/m1/s1 |
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| InChIKey | SWSKCZPCQJQXHR-KDOFPFPSSA-N |
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| XLogP | 5.50 |
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| TPSA | 100.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.51 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid (CID 121249007) is tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid is C=CC[C@@H](c1ccnc(-c2c(NC(=O)[C@H](C)C=C)cnn2C(F)F)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid?
The InChIKey is SWSKCZPCQJQXHR-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-7-9-18(29(22(32)33)23(4,5)6)15-10-11-26-16(12-15)19-17(13-27-30(19)21(24)25)28-20(31)14(3)8-2/h7-8,10-14,18,21H,1-2,9H2,3-6H3,(H,28,31)(H,32,33)/t14-,18+/m1/s1.
What are the key properties of tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid?
tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid has a molecular weight of 461.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[2-[1-(difluoromethyl)-4-[[(2R)-2-methylbut-3-enoyl]amino]pyrazol-5-yl]-4-pyridinyl]but-3-enyl]carbamic acid is sourced from PubChem (CID 121249007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).