About N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline (PubChem CID 145238668) has the molecular formula C28H34F2N6S
and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline.
Molecular Properties
| Compound Name | N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline |
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| PubChem CID | 145238668 |
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| Molecular Formula | C28H34F2N6S |
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| Molecular Weight | 524.69 g/mol |
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| Exact Mass | 524.25 |
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| IUPAC Name | N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline |
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| SMILES | C=C(C)N1CC(N2CCC(SN(Cc3ccc(C4=NN=C(C(F)F)C4)cn3)c3cccc(C)c3)CC2)C1 |
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| InChI | InChI=1S/C28H34F2N6S/c1-19(2)35-17-24(18-35)34-11-9-25(10-12-34)37-36(23-6-4-5-20(3)13-23)16-22-8-7-21(15-31-22)26-14-27(28(29)30)33-32-26/h4-8,13,15,24-25,28H,1,9-12,14,16-18H2,2-3H3 |
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| InChIKey | RYRQJWXVXVMYNJ-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 47.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.69 |
| LogP ≤ 5 | 5.54 |
| 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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Analyze N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline?
The IUPAC name of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline (CID 145238668) is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline is C=C(C)N1CC(N2CCC(SN(Cc3ccc(C4=NN=C(C(F)F)C4)cn3)c3cccc(C)c3)CC2)C1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline?
The InChIKey is RYRQJWXVXVMYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6S/c1-19(2)35-17-24(18-35)34-11-9-25(10-12-34)37-36(23-6-4-5-20(3)13-23)16-22-8-7-21(15-31-22)26-14-27(28(29)30)33-32-26/h4-8,13,15,24-25,28H,1,9-12,14,16-18H2,2-3H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline?
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline has a molecular weight of 524.69 g/mol, XLogP of 5.54, 9 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]-3-methyl-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline is sourced from PubChem (CID 145238668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).