About 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile
4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile (PubChem CID 168963325) has the molecular formula C18H18ClF3N6OS
and a molecular weight of 458.90 g/mol. Its IUPAC name is 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile.
Molecular Properties
| Compound Name | 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile |
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| PubChem CID | 168963325 |
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| Molecular Formula | C18H18ClF3N6OS |
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| Molecular Weight | 458.90 g/mol |
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| Exact Mass | 458.09 |
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| IUPAC Name | 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile |
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| SMILES | CNc1cnn(C2CCN(SN(c3ccc(C#N)cc3F)C(F)F)CC2)c(=O)c1Cl |
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| InChI | InChI=1S/C18H18ClF3N6OS/c1-24-14-10-25-27(17(29)16(14)19)12-4-6-26(7-5-12)30-28(18(21)22)15-3-2-11(9-23)8-13(15)20/h2-3,8,10,12,18,24H,4-7H2,1H3 |
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| InChIKey | PAKROTNURRFKEV-UHFFFAOYSA-N |
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| XLogP | 3.88 |
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| TPSA | 77.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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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 | 458.90 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile (CID 168963325) is 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile is CNc1cnn(C2CCN(SN(c3ccc(C#N)cc3F)C(F)F)CC2)c(=O)c1Cl.
What is the InChIKey of 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?
The InChIKey is PAKROTNURRFKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6OS/c1-24-14-10-25-27(17(29)16(14)19)12-4-6-26(7-5-12)30-28(18(21)22)15-3-2-11(9-23)8-13(15)20/h2-3,8,10,12,18,24H,4-7H2,1H3.
What are the key properties of 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile?
4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile has a molecular weight of 458.90 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-4-(methylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-(difluoromethyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 168963325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).