4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one

C23H22FN9O3 — CID 171744722

IUPAC4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)C(=O)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H22FN9O3/c24-14-5-7-15(8-6-14)31-11-10-30(13-18(31)34)20(35)16-3-1-9-32(16)22-27-21(25)33-23(28-22)26-19(29-33)17-4-2-12-36-17/h2,4-8,12,16H,1,3,9-11,13H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyDHXSEZSXZINHAZ-INIZCTEOSA-N
MW491.49 g/mol
LogP1.34
Rot. Bonds4

About 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one

4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one (PubChem CID 171744722) has the molecular formula C23H22FN9O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one
PubChem CID171744722
Molecular FormulaC23H22FN9O3
Molecular Weight491.49 g/mol
Exact Mass491.18
IUPAC Name4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)C(=O)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H22FN9O3/c24-14-5-7-15(8-6-14)31-11-10-30(13-18(31)34)20(35)16-3-1-9-32(16)22-27-21(25)33-23(28-22)26-19(29-33)17-4-2-12-36-17/h2,4-8,12,16H,1,3,9-11,13H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyDHXSEZSXZINHAZ-INIZCTEOSA-N
XLogP1.34
TPSA138.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one?
The IUPAC name of 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one (CID 171744722) is 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one.
What is the SMILES notation for 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one?
The canonical SMILES for 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one is Nc1nc(N2CCC[C@H]2C(=O)N2CCN(c3ccc(F)cc3)C(=O)C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one?
The InChIKey is DHXSEZSXZINHAZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22FN9O3/c24-14-5-7-15(8-6-14)31-11-10-30(13-18(31)34)20(35)16-3-1-9-32(16)22-27-21(25)33-23(28-22)26-19(29-33)17-4-2-12-36-17/h2,4-8,12,16H,1,3,9-11,13H2,(H2,25,26,27,28,29)/t16-/m0/s1.
What are the key properties of 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one?
4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one has a molecular weight of 491.49 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidine-2-carbonyl]-1-(4-fluorophenyl)piperazin-2-one is sourced from PubChem (CID 171744722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).