About N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline (PubChem CID 145239033) has the molecular formula C28H36F2N6S
and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-propan-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-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline |
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| PubChem CID | 145239033 |
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| Molecular Formula | C28H36F2N6S |
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| Molecular Weight | 526.70 g/mol |
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| Exact Mass | 526.27 |
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| IUPAC Name | N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline |
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| SMILES | Cc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CN(C(C)C)C3)CC2)c1 |
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| InChI | InChI=1S/C28H36F2N6S/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/h4-8,13,15,19,24-25,28H,9-12,14,16-18H2,1-3H3 |
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| InChIKey | LXRFQGRQSUIBOZ-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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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 | 526.70 |
| LogP ≤ 5 | 5.42 |
| 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-propan-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-propan-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-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline (CID 145239033) is N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-propan-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-propan-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-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline is Cc1cccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cn2)SC2CCN(C3CN(C(C)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-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline?
The InChIKey is LXRFQGRQSUIBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6S/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/h4-8,13,15,19,24-25,28H,9-12,14,16-18H2,1-3H3.
What are the key properties of N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline?
N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]-3-methyl-N-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline has a molecular weight of 526.70 g/mol, XLogP of 5.42, 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-propan-2-ylazetidin-3-yl)piperidin-4-yl]sulfanylaniline is sourced from PubChem (CID 145239033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).