About N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 135388641) has the molecular formula C21H29ClFN7O3S
and a molecular weight of 514.03 g/mol. Its IUPAC name is N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide |
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| PubChem CID | 135388641 |
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| Molecular Formula | C21H29ClFN7O3S |
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| Molecular Weight | 514.03 g/mol |
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| Exact Mass | 513.17 |
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| IUPAC Name | N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide |
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| SMILES | CC1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1cnc(Cl)c(N2CCC(F)CC2)c1 |
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| InChI | InChI=1S/C21H29ClFN7O3S/c1-15-13-29(21(31)30-8-5-19(25-30)26-34(2,32)33)10-9-28(15)14-16-11-18(20(22)24-12-16)27-6-3-17(23)4-7-27/h5,8,11-12,15,17H,3-4,6-7,9-10,13-14H2,1-2H3,(H,25,26) |
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| InChIKey | BHUIQVKFZXBWSM-UHFFFAOYSA-N |
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| XLogP | 2.42 |
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| TPSA | 103.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 514.03 |
| LogP ≤ 5 | 2.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 135388641) is N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CC1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1cnc(Cl)c(N2CCC(F)CC2)c1.
What is the InChIKey of N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is BHUIQVKFZXBWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN7O3S/c1-15-13-29(21(31)30-8-5-19(25-30)26-34(2,32)33)10-9-28(15)14-16-11-18(20(22)24-12-16)27-6-3-17(23)4-7-27/h5,8,11-12,15,17H,3-4,6-7,9-10,13-14H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 514.03 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135388641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).