About 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 118044762) has the molecular formula C21H19ClF2N6O2
and a molecular weight of 460.87 g/mol. Its IUPAC name is 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide |
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| PubChem CID | 118044762 |
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| Molecular Formula | C21H19ClF2N6O2 |
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| Molecular Weight | 460.87 g/mol |
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| Exact Mass | 460.12 |
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| IUPAC Name | 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide |
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| SMILES | NC12CC1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1ccn[nH]1)C2 |
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| InChI | InChI=1S/C21H19ClF2N6O2/c22-21(23,24)32-15-3-1-14(2-4-15)28-19(31)12-7-16(17-5-6-27-29-17)18(26-9-12)30-10-13-8-20(13,25)11-30/h1-7,9,13H,8,10-11,25H2,(H,27,29)(H,28,31) |
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| InChIKey | QSWKBWJSTOMYGX-UHFFFAOYSA-N |
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| XLogP | 3.43 |
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| TPSA | 109.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.87 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 118044762) is 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is NC12CC1CN(c1ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc1-c1ccn[nH]1)C2.
What is the InChIKey of 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is QSWKBWJSTOMYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N6O2/c22-21(23,24)32-15-3-1-14(2-4-15)28-19(31)12-7-16(17-5-6-27-29-17)18(26-9-12)30-10-13-8-20(13,25)11-30/h1-7,9,13H,8,10-11,25H2,(H,27,29)(H,28,31).
What are the key properties of 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 460.87 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118044762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).