About N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline (PubChem CID 145239370) has the molecular formula C25H31F2N5OS
and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline.
Molecular Properties
| Compound Name | N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline |
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| PubChem CID | 145239370 |
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| Molecular Formula | C25H31F2N5OS |
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| Molecular Weight | 487.62 g/mol |
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| Exact Mass | 487.22 |
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| IUPAC Name | N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline |
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| SMILES | COCC(C)N1CCC(SN(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)c2ccccc2)CC1 |
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| InChI | InChI=1S/C25H31F2N5OS/c1-18(17-33-2)31-12-10-22(11-13-31)34-32(21-6-4-3-5-7-21)16-20-9-8-19(15-28-20)23-14-24(25(26)27)30-29-23/h3-9,15,18,22,25H,10-14,16-17H2,1-2H3 |
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| InChIKey | ODAQSPCHTUAUKR-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 53.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.62 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline?
The IUPAC name of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline (CID 145239370) is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline is COCC(C)N1CCC(SN(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)c2ccccc2)CC1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline?
The InChIKey is ODAQSPCHTUAUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5OS/c1-18(17-33-2)31-12-10-22(11-13-31)34-32(21-6-4-3-5-7-21)16-20-9-8-19(15-28-20)23-14-24(25(26)27)30-29-23/h3-9,15,18,22,25H,10-14,16-17H2,1-2H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline?
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline has a molecular weight of 487.62 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-N-[1-(1-methoxypropan-2-yl)piperidin-4-yl]sulfanylaniline is sourced from PubChem (CID 145239370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).