About 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline
5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline (PubChem CID 172570381) has the molecular formula C29H30ClFN6S
and a molecular weight of 549.12 g/mol. Its IUPAC name is 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline.
Molecular Properties
| Compound Name | 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline |
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| PubChem CID | 172570381 |
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| Molecular Formula | C29H30ClFN6S |
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| Molecular Weight | 549.12 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline |
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| SMILES | Fc1c(NSC2CCCC2)cc(Cl)cc1-c1cn(-c2ccc(N3CCNCC3)cc2)nc1-c1ccncc1 |
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| InChI | InChI=1S/C29H30ClFN6S/c30-21-17-25(28(31)27(18-21)35-38-24-3-1-2-4-24)26-19-37(34-29(26)20-9-11-32-12-10-20)23-7-5-22(6-8-23)36-15-13-33-14-16-36/h5-12,17-19,24,33,35H,1-4,13-16H2 |
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| InChIKey | RFAOOKAOMKFUOP-UHFFFAOYSA-N |
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| XLogP | 6.81 |
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| TPSA | 58.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.12 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', '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 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline?
The IUPAC name of 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline (CID 172570381) is 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline.
What is the SMILES notation for 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline?
The canonical SMILES for 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline is Fc1c(NSC2CCCC2)cc(Cl)cc1-c1cn(-c2ccc(N3CCNCC3)cc2)nc1-c1ccncc1.
What is the InChIKey of 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline?
The InChIKey is RFAOOKAOMKFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6S/c30-21-17-25(28(31)27(18-21)35-38-24-3-1-2-4-24)26-19-37(34-29(26)20-9-11-32-12-10-20)23-7-5-22(6-8-23)36-15-13-33-14-16-36/h5-12,17-19,24,33,35H,1-4,13-16H2.
What are the key properties of 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline?
5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline has a molecular weight of 549.12 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclopentylsulfanyl-2-fluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline is sourced from PubChem (CID 172570381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).