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

C25H26ClF3N8O2 — CID 90318183

IUPAC5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C25H26ClF3N8O2/c1-13-4-6-14(7-5-13)12-37-19-18(15-9-16(26)11-30-10-15)31-21(22-34-35-24(38)39-22)32-20(19)33-23(37)36-8-2-3-17(36)25(27,28)29/h9-11,13-14,17H,2-8,12H2,1H3,(H,35,38)/t13?,14?,17-/m0/s1
InChIKeyYEYWUOMQAGHDDS-KVULBXGLSA-N
MW562.98 g/mol
LogP5.24
Rot. Bonds5

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

5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90318183) has the molecular formula C25H26ClF3N8O2 and a molecular weight of 562.98 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90318183
Molecular FormulaC25H26ClF3N8O2
Molecular Weight562.98 g/mol
Exact Mass562.18
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C25H26ClF3N8O2/c1-13-4-6-14(7-5-13)12-37-19-18(15-9-16(26)11-30-10-15)31-21(22-34-35-24(38)39-22)32-20(19)33-23(37)36-8-2-3-17(36)25(27,28)29/h9-11,13-14,17H,2-8,12H2,1H3,(H,35,38)/t13?,14?,17-/m0/s1
InChIKeyYEYWUOMQAGHDDS-KVULBXGLSA-N
XLogP5.24
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90318183) is 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCC[C@H]3C(F)(F)F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is YEYWUOMQAGHDDS-KVULBXGLSA-N. The full InChI is InChI=1S/C25H26ClF3N8O2/c1-13-4-6-14(7-5-13)12-37-19-18(15-9-16(26)11-30-10-15)31-21(22-34-35-24(38)39-22)32-20(19)33-23(37)36-8-2-3-17(36)25(27,28)29/h9-11,13-14,17H,2-8,12H2,1H3,(H,35,38)/t13?,14?,17-/m0/s1.
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 562.98 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90318183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).