About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid (PubChem CID 69074595) has the molecular formula C29H30FN5O4
and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid |
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| PubChem CID | 69074595 |
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| Molecular Formula | C29H30FN5O4 |
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| Molecular Weight | 531.59 g/mol |
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| Exact Mass | 531.23 |
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| IUPAC Name | 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid |
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| SMILES | CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-n2ccc(CNc3cc(OC)ccn3)n2)cc1)C(=O)O |
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| InChI | InChI=1S/C29H30FN5O4/c1-4-20-15-21(30)13-18(2)27(20)28(36)33-25(29(37)38)14-19-5-7-23(8-6-19)35-12-10-22(34-35)17-32-26-16-24(39-3)9-11-31-26/h5-13,15-16,25H,4,14,17H2,1-3H3,(H,31,32)(H,33,36)(H,37,38) |
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| InChIKey | YFJAOUTXYMTPBL-UHFFFAOYSA-N |
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| XLogP | 4.32 |
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| TPSA | 118.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.59 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid (CID 69074595) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-n2ccc(CNc3cc(OC)ccn3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid?
The InChIKey is YFJAOUTXYMTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-4-20-15-21(30)13-18(2)27(20)28(36)33-25(29(37)38)14-19-5-7-23(8-6-19)35-12-10-22(34-35)17-32-26-16-24(39-3)9-11-31-26/h5-13,15-16,25H,4,14,17H2,1-3H3,(H,31,32)(H,33,36)(H,37,38).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid has a molecular weight of 531.59 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[3-[[(4-methoxy-2-pyridinyl)amino]methyl]pyrazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69074595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).