1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one

C₂₁H₁₈ClFN₈O₃ — CID 155544473

About 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one

1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one (PubChem CID 155544473) has the molecular formula C₂₁H₁₈ClFN₈O₃ and a molecular weight of 484.88 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• PubChem CID: 155544473
• Molecular Formula: C₂₁H₁₈ClFN₈O₃
• Molecular Weight: 484.88 g/mol
• Exact Mass: 484.12
• IUPAC Name: 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
• SMILES: Cc1noc(C2CCC(=O)N2c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)n1
• InChI: InChI=1S/C21H18ClFN8O3/c1-10(19-27-17(30-33-19)12-3-5-13(22)6-4-12)25-21-24-9-14(23)18(28-21)31-15(7-8-16(31)32)20-26-11(2)29-34-20/h3-6,9-10,15H,7-8H2,1-2H3,(H,24,25,28)/t10-,15?/m0/s1
• InChIKey: GEZQPYIXXTZSIN-MYHCZTBNSA-N
• XLogP: 4.05
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.88
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one?

The IUPAC name of 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one (CID 155544473) is 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one?

The canonical SMILES for 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one is Cc1noc(C2CCC(=O)N2c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)n1.

What is the InChIKey of 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one?

The InChIKey is GEZQPYIXXTZSIN-MYHCZTBNSA-N. The full InChI is InChI=1S/C21H18ClFN8O3/c1-10(19-27-17(30-33-19)12-3-5-13(22)6-4-12)25-21-24-9-14(23)18(28-21)31-15(7-8-16(31)32)20-26-11(2)29-34-20/h3-6,9-10,15H,7-8H2,1-2H3,(H,24,25,28)/t10-,15?/m0/s1.

What are the key properties of 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one?

1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one has a molecular weight of 484.88 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 155544473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155544473 — identifiers, structure, computed properties (public domain)

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