About (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid
(3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid (PubChem CID 129226464) has the molecular formula C27H34F4N4O3
and a molecular weight of 538.59 g/mol. Its IUPAC name is (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid |
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| PubChem CID | 129226464 |
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| Molecular Formula | C27H34F4N4O3 |
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| Molecular Weight | 538.59 g/mol |
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| Exact Mass | 538.26 |
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| IUPAC Name | (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid |
|---|
| SMILES | CC1(F)CCCN(CC[C@@H](CC(=O)O)NC(=O)c2cc(-c3ccccc3C(F)(F)F)n(C3CCCC3)n2)C1 |
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| InChI | InChI=1S/C27H34F4N4O3/c1-26(28)12-6-13-34(17-26)14-11-18(15-24(36)37)32-25(38)22-16-23(35(33-22)19-7-2-3-8-19)20-9-4-5-10-21(20)27(29,30)31/h4-5,9-10,16,18-19H,2-3,6-8,11-15,17H2,1H3,(H,32,38)(H,36,37)/t18-,26?/m0/s1 |
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| InChIKey | OIIJQKLVOMHQSX-MDYZWHIJSA-N |
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| XLogP | 5.47 |
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| TPSA | 87.46 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 538.59 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid?
The IUPAC name of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid (CID 129226464) is (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid.
What is the SMILES notation for (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid?
The canonical SMILES for (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid is CC1(F)CCCN(CC[C@@H](CC(=O)O)NC(=O)c2cc(-c3ccccc3C(F)(F)F)n(C3CCCC3)n2)C1.
What is the InChIKey of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid?
The InChIKey is OIIJQKLVOMHQSX-MDYZWHIJSA-N. The full InChI is InChI=1S/C27H34F4N4O3/c1-26(28)12-6-13-34(17-26)14-11-18(15-24(36)37)32-25(38)22-16-23(35(33-22)19-7-2-3-8-19)20-9-4-5-10-21(20)27(29,30)31/h4-5,9-10,16,18-19H,2-3,6-8,11-15,17H2,1H3,(H,32,38)(H,36,37)/t18-,26?/m0/s1.
What are the key properties of (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid?
(3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid has a molecular weight of 538.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3-fluoro-3-methylpiperidin-1-yl)pentanoic acid is sourced from PubChem (CID 129226464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).