3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one

C23H19F3N6O2 — CID 171991036

IUPAC3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one
SMILESCc1cc2c(F)c(F)cc(F)c2n1CCNc1cc(-c2ccc(C3NOC(=O)N3)cc2)ncn1
InChIInChI=1S/C23H19F3N6O2/c1-12-8-15-20(26)16(24)9-17(25)21(15)32(12)7-6-27-19-10-18(28-11-29-19)13-2-4-14(5-3-13)22-30-23(33)34-31-22/h2-5,8-11,22,31H,6-7H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyYYLBEEXKBPYGSZ-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.18
Rot. Bonds6

About 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one

3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 171991036) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one
PubChem CID171991036
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one
SMILESCc1cc2c(F)c(F)cc(F)c2n1CCNc1cc(-c2ccc(C3NOC(=O)N3)cc2)ncn1
InChIInChI=1S/C23H19F3N6O2/c1-12-8-15-20(26)16(24)9-17(25)21(15)32(12)7-6-27-19-10-18(28-11-29-19)13-2-4-14(5-3-13)22-30-23(33)34-31-22/h2-5,8-11,22,31H,6-7H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyYYLBEEXKBPYGSZ-UHFFFAOYSA-N
XLogP4.18
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 146273897
9-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 168275101
1-(2-{4-[1-(4-Fluoro-phenyl)-5-pyrimidin-5-yl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 10972931
1-(2-{4-[1-(4-Fluoro-phenyl)-5-pyrimidin-2-yl-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-imidazolidin-2-one
CID 11145333
N-({trans-4-[8-Amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl}methyl)acetamide
CID 16678352
N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]formamide
CID 16679647
4-N-[1-[(3-fluorophenyl)methyl]indol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747242
9-(2,3-difluorobenzyl)-2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-7H-purin-8(9H)-one
CID 46880195
9-(2,6-difluorobenzyl)-2-(6-fluoro-1H-benzo[d]imidazol-1-yl)-7H-purin-8(9H)-one
CID 46880197
2-(2-Isopropylphenyl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7,9-dihydro-8H-purin-8-one
CID 129139687
7-methyl-9-[(3S)-1-methylpyrrolidin-3-yl]-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 146275572
7-methyl-9-[(3R)-1-methylpyrrolidin-3-yl]-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 155776851

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one (CID 171991036) is 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one is Cc1cc2c(F)c(F)cc(F)c2n1CCNc1cc(-c2ccc(C3NOC(=O)N3)cc2)ncn1.
What is the InChIKey of 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is YYLBEEXKBPYGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-12-8-15-20(26)16(24)9-17(25)21(15)32(12)7-6-27-19-10-18(28-11-29-19)13-2-4-14(5-3-13)22-30-23(33)34-31-22/h2-5,8-11,22,31H,6-7H2,1H3,(H,30,33)(H,27,28,29).
What are the key properties of 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one?
3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 468.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]phenyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171991036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).