4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole

C25H32F2N2O — CID 147626697

IUPAC4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCCCC(C1=CC(C)c2ncc(-c3c(C)noc3C)cc21)C1CCC(F)(F)CC1
InChIInChI=1S/C25H32F2N2O/c1-5-6-7-20(18-8-10-25(26,27)11-9-18)21-12-15(2)24-22(21)13-19(14-28-24)23-16(3)29-30-17(23)4/h12-15,18,20H,5-11H2,1-4H3
InChIKeyGEXQWAKXRHKFTG-UHFFFAOYSA-N
MW414.54 g/mol
LogP7.49
Rot. Bonds6

About 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole

4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 147626697) has the molecular formula C25H32F2N2O and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID147626697
Molecular FormulaC25H32F2N2O
Molecular Weight414.54 g/mol
Exact Mass414.25
IUPAC Name4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCCCC(C1=CC(C)c2ncc(-c3c(C)noc3C)cc21)C1CCC(F)(F)CC1
InChIInChI=1S/C25H32F2N2O/c1-5-6-7-20(18-8-10-25(26,27)11-9-18)21-12-15(2)24-22(21)13-19(14-28-24)23-16(3)29-30-17(23)4/h12-15,18,20H,5-11H2,1-4H3
InChIKeyGEXQWAKXRHKFTG-UHFFFAOYSA-N
XLogP7.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Fluorophenyl)-4-pyridin-4-yl-1,2-oxazole
CID 9816180
4-[3-(4-Fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
CID 16115351
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
4-(5-(4-fluorophenyl)isoxazol-3-yl)-1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidine
CID 44562564
4-(3-(4-fluorophenyl)isoxazol-5-yl)-1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidine
CID 44562565
5-[(5-Methyl-3-pyridinyl)methyl]-3-phenyl-1,2-oxazole
CID 137651298
4-(4-Fluorophenyl)-3-pyridin-4-yl-1,2-oxazole
CID 49823286
4-[3-[1-(4,4-Difluorocyclohexyl)propyl]-1-methyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628258
4-[1-[(4,4-Difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059878
4-[3-[(4,4-Difluorocyclohexyl)methyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 132099514
US11078186, Example 41
CID 153313903

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole (CID 147626697) is 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole is CCCCC(C1=CC(C)c2ncc(-c3c(C)noc3C)cc21)C1CCC(F)(F)CC1.
What is the InChIKey of 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is GEXQWAKXRHKFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O/c1-5-6-7-20(18-8-10-25(26,27)11-9-18)21-12-15(2)24-22(21)13-19(14-28-24)23-16(3)29-30-17(23)4/h12-15,18,20H,5-11H2,1-4H3.
What are the key properties of 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole?
4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 414.54 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4,4-difluorocyclohexyl)pentyl]-7-methyl-7H-cyclopenta[b]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 147626697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).