About [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate
[2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate (PubChem CID 90370650) has the molecular formula C25H20Cl2FN5O4S
and a molecular weight of 576.44 g/mol. Its IUPAC name is [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate.
Molecular Properties
| Compound Name | [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate |
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| PubChem CID | 90370650 |
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| Molecular Formula | C25H20Cl2FN5O4S |
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| Molecular Weight | 576.44 g/mol |
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| Exact Mass | 575.06 |
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| IUPAC Name | [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate |
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| SMILES | N#Cc1ncc(OC(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1 |
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| InChI | InChI=1S/C25H20Cl2FN5O4S/c26-18-2-1-3-20(22(18)27)38(35,36)17-8-11-33(14-17)23-19(13-30-21(12-29)31-23)37-24(34)32-25(9-10-25)15-4-6-16(28)7-5-15/h1-7,13,17H,8-11,14H2,(H,32,34)/t17-/m0/s1 |
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| InChIKey | LPJATVZUORPKNH-KRWDZBQOSA-N |
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| XLogP | 4.62 |
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| TPSA | 125.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 576.44 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate?
The IUPAC name of [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate (CID 90370650) is [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate.
What is the SMILES notation for [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate?
The canonical SMILES for [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate is N#Cc1ncc(OC(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1.
What is the InChIKey of [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate?
The InChIKey is LPJATVZUORPKNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O4S/c26-18-2-1-3-20(22(18)27)38(35,36)17-8-11-33(14-17)23-19(13-30-21(12-29)31-23)37-24(34)32-25(9-10-25)15-4-6-16(28)7-5-15/h1-7,13,17H,8-11,14H2,(H,32,34)/t17-/m0/s1.
What are the key properties of [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate?
[2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate has a molecular weight of 576.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]pyrimidin-5-yl] N-[1-(4-fluorophenyl)cyclopropyl]carbamate is sourced from PubChem (CID 90370650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).