About 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid
2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid (PubChem CID 138636298) has the molecular formula C22H23ClFN5O5
and a molecular weight of 491.91 g/mol. Its IUPAC name is 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid |
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| PubChem CID | 138636298 |
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| Molecular Formula | C22H23ClFN5O5 |
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| Molecular Weight | 491.91 g/mol |
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| Exact Mass | 491.14 |
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| IUPAC Name | 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid |
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| SMILES | C[C@@H](CO)NCC(=O)NCc1cc(NC(=O)c2nn(CC(=O)O)c3ccccc23)cc(Cl)c1F |
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| InChI | InChI=1S/C22H23ClFN5O5/c1-12(11-30)25-9-18(31)26-8-13-6-14(7-16(23)20(13)24)27-22(34)21-15-4-2-3-5-17(15)29(28-21)10-19(32)33/h2-7,12,25,30H,8-11H2,1H3,(H,26,31)(H,27,34)(H,32,33)/t12-/m0/s1 |
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| InChIKey | GLTAPNLKZQFMEB-LBPRGKRZSA-N |
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| XLogP | 1.75 |
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| TPSA | 145.58 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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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 | 491.91 |
| LogP ≤ 5 | 1.75 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid (CID 138636298) is 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid is C[C@@H](CO)NCC(=O)NCc1cc(NC(=O)c2nn(CC(=O)O)c3ccccc23)cc(Cl)c1F.
What is the InChIKey of 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid?
The InChIKey is GLTAPNLKZQFMEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23ClFN5O5/c1-12(11-30)25-9-18(31)26-8-13-6-14(7-16(23)20(13)24)27-22(34)21-15-4-2-3-5-17(15)29(28-21)10-19(32)33/h2-7,12,25,30H,8-11H2,1H3,(H,26,31)(H,27,34)(H,32,33)/t12-/m0/s1.
What are the key properties of 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid?
2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid has a molecular weight of 491.91 g/mol, XLogP of 1.75, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-chloro-4-fluoro-5-[[[2-[[(2S)-1-hydroxypropan-2-yl]amino]acetyl]amino]methyl]phenyl]carbamoyl]indazol-1-yl]acetic acid is sourced from PubChem (CID 138636298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).