(4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one

C25H23FN8O2 — CID 26844743

IUPAC(4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C25H23FN8O2/c26-18-5-4-8-20(14-18)33-15-17(13-21(33)35)25(36)32-11-9-31(10-12-32)23-22-24(28-16-27-23)34(30-29-22)19-6-2-1-3-7-19/h1-8,14,16-17H,9-13,15H2/t17-/m0/s1
InChIKeyDSMZSQQTYMGDKI-KRWDZBQOSA-N
MW486.51 g/mol
LogP2.05
Rot. Bonds4

About (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one

(4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 26844743) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID26844743
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name(4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1
InChIInChI=1S/C25H23FN8O2/c26-18-5-4-8-20(14-18)33-15-17(13-21(33)35)25(36)32-11-9-31(10-12-32)23-22-24(28-16-27-23)34(30-29-22)19-6-2-1-3-7-19/h1-8,14,16-17H,9-13,15H2/t17-/m0/s1
InChIKeyDSMZSQQTYMGDKI-KRWDZBQOSA-N
XLogP2.05
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-fluorophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 113190156
(3,4-diethoxyphenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 42099658
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 113190158
naphthalen-2-yl-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 42523067
2-(4-chlorophenyl)-1-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 41243798
1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylethanone
CID 22585301
1-(2-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 51175375
3-(3-fluorophenyl)-7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 26844925
3-cyclopentyl-1-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]propan-1-one
CID 26844732
4-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 17118563
(5-chloro-2-nitrophenyl)-[4-[3-(3-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]methanone
CID 18588098
(2S)-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 42099630

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 26844743) is (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C([C@H]1CC(=O)N(c2cccc(F)c2)C1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1.
What is the InChIKey of (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is DSMZSQQTYMGDKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23FN8O2/c26-18-5-4-8-20(14-18)33-15-17(13-21(33)35)25(36)32-11-9-31(10-12-32)23-22-24(28-16-27-23)34(30-29-22)19-6-2-1-3-7-19/h1-8,14,16-17H,9-13,15H2/t17-/m0/s1.
What are the key properties of (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 486.51 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-fluorophenyl)-4-[4-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 26844743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).