About N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135329997) has the molecular formula C33H42N4O3
and a molecular weight of 542.72 g/mol. Its IUPAC name is N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide |
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| PubChem CID | 135329997 |
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| Molecular Formula | C33H42N4O3 |
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| Molecular Weight | 542.72 g/mol |
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| Exact Mass | 542.33 |
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| IUPAC Name | N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide |
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| SMILES | COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C5CC5)c4)ccn3)CC2)cc1C |
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| InChI | InChI=1S/C33H42N4O3/c1-22-17-26(9-14-31(22)40-2)24-5-3-23(4-6-24)20-36(33(39)25-7-12-30(38)13-8-25)32-18-27(15-16-34-32)28-19-35-37(21-28)29-10-11-29/h9,14-19,21,23-25,29-30,38H,3-8,10-13,20H2,1-2H3 |
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| InChIKey | UVXYFXRVJHLLBF-UHFFFAOYSA-N |
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| XLogP | 6.46 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.72 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135329997) is N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C5CC5)c4)ccn3)CC2)cc1C.
What is the InChIKey of N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is UVXYFXRVJHLLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-22-17-26(9-14-31(22)40-2)24-5-3-23(4-6-24)20-36(33(39)25-7-12-30(38)13-8-25)32-18-27(15-16-34-32)28-19-35-37(21-28)29-10-11-29/h9,14-19,21,23-25,29-30,38H,3-8,10-13,20H2,1-2H3.
What are the key properties of N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?
N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 542.72 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxy-N-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135329997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).