3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C26H30ClF3N8O2 — CID 134819582

IUPAC3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(C(C)n2c(N3CCC[C@H]3C(F)(F)F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C26H30ClF3N8O2/c1-13-5-7-15(8-6-13)14(2)38-20-19(16-10-17(27)12-31-11-16)32-22(23-35-25(39)40-36-23)33-21(20)34-24(38)37-9-3-4-18(37)26(28,29)30/h10-15,18,23,36H,3-9H2,1-2H3,(H,35,39)/t13?,14?,15?,18-,23?/m0/s1
InChIKeyJGXCJDFLRSHHTP-KGASDJBWSA-N
MW579.03 g/mol
LogP5.70
Rot. Bonds5

About 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819582) has the molecular formula C26H30ClF3N8O2 and a molecular weight of 579.03 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819582
Molecular FormulaC26H30ClF3N8O2
Molecular Weight579.03 g/mol
Exact Mass578.21
IUPAC Name3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(C(C)n2c(N3CCC[C@H]3C(F)(F)F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C26H30ClF3N8O2/c1-13-5-7-15(8-6-13)14(2)38-20-19(16-10-17(27)12-31-11-16)32-22(23-35-25(39)40-36-23)33-21(20)34-24(38)37-9-3-4-18(37)26(28,29)30/h10-15,18,23,36H,3-9H2,1-2H3,(H,35,39)/t13?,14?,15?,18-,23?/m0/s1
InChIKeyJGXCJDFLRSHHTP-KGASDJBWSA-N
XLogP5.70
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819582) is 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(C(C)n2c(N3CCC[C@H]3C(F)(F)F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is JGXCJDFLRSHHTP-KGASDJBWSA-N. The full InChI is InChI=1S/C26H30ClF3N8O2/c1-13-5-7-15(8-6-13)14(2)38-20-19(16-10-17(27)12-31-11-16)32-22(23-35-25(39)40-36-23)33-21(20)34-24(38)37-9-3-4-18(37)26(28,29)30/h10-15,18,23,36H,3-9H2,1-2H3,(H,35,39)/t13?,14?,15?,18-,23?/m0/s1.
What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 579.03 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chloro-3-pyridinyl)-7-[1-(4-methylcyclohexyl)ethyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).