About N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 134325457) has the molecular formula C30H36N6O2
and a molecular weight of 512.66 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
Molecular Properties
| Compound Name | N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide |
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| PubChem CID | 134325457 |
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| Molecular Formula | C30H36N6O2 |
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| Molecular Weight | 512.66 g/mol |
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| Exact Mass | 512.29 |
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| IUPAC Name | N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide |
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| SMILES | Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(CC4C5COCC54)CC3)c2)c1 |
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| InChI | InChI=1S/C30H36N6O2/c1-19-2-3-20(30(37)34-22-4-5-22)10-26(19)21-12-32-36(15-21)25-11-24(13-31-14-25)33-23-6-8-35(9-7-23)16-27-28-17-38-18-29(27)28/h2-3,10-15,22-23,27-29,33H,4-9,16-18H2,1H3,(H,34,37) |
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| InChIKey | YLHDONIRIJKZTC-UHFFFAOYSA-N |
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| XLogP | 3.90 |
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| TPSA | 84.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.66 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 134325457) is N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(NC3CCN(CC4C5COCC54)CC3)c2)c1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The InChIKey is YLHDONIRIJKZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-19-2-3-20(30(37)34-22-4-5-22)10-26(19)21-12-32-36(15-21)25-11-24(13-31-14-25)33-23-6-8-35(9-7-23)16-27-28-17-38-18-29(27)28/h2-3,10-15,22-23,27-29,33H,4-9,16-18H2,1H3,(H,34,37).
What are the key properties of N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 512.66 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[1-[5-[[1-(3-oxabicyclo[3.1.0]hexan-6-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 134325457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).