About methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate
methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 167425617) has the molecular formula C23H32ClF2N5O2
and a molecular weight of 483.99 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate.
Molecular Properties
| Compound Name | methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| PubChem CID | 167425617 |
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| Molecular Formula | C23H32ClF2N5O2 |
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| Molecular Weight | 483.99 g/mol |
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| Exact Mass | 483.22 |
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| IUPAC Name | methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate |
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| SMILES | COC(=O)N(CC1CCC(CNc2cc(Cl)ncc2-c2ccn(C(F)F)n2)CC1)C(C)(C)C |
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| InChI | InChI=1S/C23H32ClF2N5O2/c1-23(2,3)30(22(32)33-4)14-16-7-5-15(6-8-16)12-27-19-11-20(24)28-13-17(19)18-9-10-31(29-18)21(25)26/h9-11,13,15-16,21H,5-8,12,14H2,1-4H3,(H,27,28) |
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| InChIKey | TWYSOTQIHRSDRG-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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| TPSA | 72.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.99 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 167425617) is methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate is COC(=O)N(CC1CCC(CNc2cc(Cl)ncc2-c2ccn(C(F)F)n2)CC1)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is TWYSOTQIHRSDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClF2N5O2/c1-23(2,3)30(22(32)33-4)14-16-7-5-15(6-8-16)12-27-19-11-20(24)28-13-17(19)18-9-10-31(29-18)21(25)26/h9-11,13,15-16,21H,5-8,12,14H2,1-4H3,(H,27,28).
What are the key properties of methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate?
methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 483.99 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[[4-[[[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 167425617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).