About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide (PubChem CID 58089338) has the molecular formula C24H20ClF4N5OS
and a molecular weight of 537.97 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide.
Molecular Properties
| Compound Name | N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide |
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| PubChem CID | 58089338 |
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| Molecular Formula | C24H20ClF4N5OS |
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| Molecular Weight | 537.97 g/mol |
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| Exact Mass | 537.10 |
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| IUPAC Name | N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide |
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| SMILES | Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(C(F)(F)F)cc3Cl)c(F)c1)cn2C1CCCC1 |
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| InChI | InChI=1S/C24H20ClF4N5OS/c25-17-10-14(24(27,28)29)6-8-20(17)36(35)33-19-7-5-13(9-18(19)26)16-11-34(15-3-1-2-4-15)23-21(16)22(30)31-12-32-23/h5-12,15,33H,1-4H2,(H2,30,31,32) |
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| InChIKey | DESJPGTVRJNSRO-UHFFFAOYSA-N |
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| XLogP | 6.74 |
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| TPSA | 85.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.97 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide (CID 58089338) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide is Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(C(F)(F)F)cc3Cl)c(F)c1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide?
The InChIKey is DESJPGTVRJNSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N5OS/c25-17-10-14(24(27,28)29)6-8-20(17)36(35)33-19-7-5-13(9-18(19)26)16-11-34(15-3-1-2-4-15)23-21(16)22(30)31-12-32-23/h5-12,15,33H,1-4H2,(H2,30,31,32).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide has a molecular weight of 537.97 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-4-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 58089338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).