About tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 58057936) has the molecular formula C24H26ClF3N4O4S
and a molecular weight of 559.01 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate |
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| PubChem CID | 58057936 |
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| Molecular Formula | C24H26ClF3N4O4S |
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| Molecular Weight | 559.01 g/mol |
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| Exact Mass | 558.13 |
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| IUPAC Name | tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(C(F)(F)c4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1 |
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| InChI | InChI=1S/C24H26ClF3N4O4S/c1-23(2,3)36-22(33)31-9-7-14(8-10-31)32-12-18(26)19-20(29-13-30-21(19)32)24(27,28)16-6-5-15(11-17(16)25)37(4,34)35/h5-6,11-14H,7-10H2,1-4H3 |
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| InChIKey | VOMXCOOOIVKUOK-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 94.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 559.01 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 58057936) is tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(C(F)(F)c4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is VOMXCOOOIVKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O4S/c1-23(2,3)36-22(33)31-9-7-14(8-10-31)32-12-18(26)19-20(29-13-30-21(19)32)24(27,28)16-6-5-15(11-17(16)25)37(4,34)35/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 559.01 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-chloro-4-methylsulfonylphenyl)-difluoromethyl]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58057936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).