About N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide
N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 135329928) has the molecular formula C33H39N5O3
and a molecular weight of 553.71 g/mol. Its IUPAC name is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide |
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| PubChem CID | 135329928 |
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| Molecular Formula | C33H39N5O3 |
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| Molecular Weight | 553.71 g/mol |
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| Exact Mass | 553.31 |
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| IUPAC Name | N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide |
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| SMILES | COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C5CC5)c4)ccn3)CC2)cc1C#N |
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| InChI | InChI=1S/C33H39N5O3/c1-41-31-13-8-25(16-27(31)18-34)23-4-2-22(3-5-23)20-37(33(40)24-6-11-30(39)12-7-24)32-17-26(14-15-35-32)28-19-36-38(21-28)29-9-10-29/h8,13-17,19,21-24,29-30,39H,2-7,9-12,20H2,1H3 |
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| InChIKey | CSLRHCRFJXYCMU-UHFFFAOYSA-N |
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| XLogP | 6.02 |
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| TPSA | 104.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.71 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide (CID 135329928) is N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cc(-c4cnn(C5CC5)c4)ccn3)CC2)cc1C#N.
What is the InChIKey of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is CSLRHCRFJXYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-41-31-13-8-25(16-27(31)18-34)23-4-2-22(3-5-23)20-37(33(40)24-6-11-30(39)12-7-24)32-17-26(14-15-35-32)28-19-36-38(21-28)29-9-10-29/h8,13-17,19,21-24,29-30,39H,2-7,9-12,20H2,1H3.
What are the key properties of N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide?
N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyano-4-methoxyphenyl)cyclohexyl]methyl]-N-[4-(1-cyclopropylpyrazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 135329928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).