About (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide
(2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 166813543) has the molecular formula C32H33FN6O
and a molecular weight of 536.66 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide |
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| PubChem CID | 166813543 |
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| Molecular Formula | C32H33FN6O |
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| Molecular Weight | 536.66 g/mol |
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| Exact Mass | 536.27 |
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| IUPAC Name | (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide |
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| SMILES | N#CC1CCN(c2ccc(-c3cn(-c4ccc(F)cc4)nc3[C@@H]3CCCCC3C(=O)NC3(C#N)CC3)cc2)CC1 |
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| InChI | InChI=1S/C32H33FN6O/c33-24-7-11-26(12-8-24)39-20-29(23-5-9-25(10-6-23)38-17-13-22(19-34)14-18-38)30(37-39)27-3-1-2-4-28(27)31(40)36-32(21-35)15-16-32/h5-12,20,22,27-28H,1-4,13-18H2,(H,36,40)/t27-,28?/m1/s1 |
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| InChIKey | LAZVIAQPIVYFGV-QXPUDEPPSA-N |
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| XLogP | 5.86 |
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| TPSA | 97.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 536.66 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide (CID 166813543) is (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is N#CC1CCN(c2ccc(-c3cn(-c4ccc(F)cc4)nc3[C@@H]3CCCCC3C(=O)NC3(C#N)CC3)cc2)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is LAZVIAQPIVYFGV-QXPUDEPPSA-N. The full InChI is InChI=1S/C32H33FN6O/c33-24-7-11-26(12-8-24)39-20-29(23-5-9-25(10-6-23)38-17-13-22(19-34)14-18-38)30(37-39)27-3-1-2-4-28(27)31(40)36-32(21-35)15-16-32/h5-12,20,22,27-28H,1-4,13-18H2,(H,36,40)/t27-,28?/m1/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide?
(2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-2-[4-[4-(4-cyanopiperidin-1-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 166813543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).