4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C24H31F2N3O — CID 90448934

IUPAC4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCCCC(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1
InChIInChI=1S/C24H31F2N3O/c1-5-6-7-19(17-8-10-24(25,26)11-9-17)21-14-29(4)23-20(21)12-18(13-27-23)22-15(2)28-30-16(22)3/h12-14,17,19H,5-11H2,1-4H3
InChIKeyHEUPDHACBQHUSP-UHFFFAOYSA-N
MW415.53 g/mol
LogP6.94
Rot. Bonds6

About 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90448934) has the molecular formula C24H31F2N3O and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90448934
Molecular FormulaC24H31F2N3O
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCCCC(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1
InChIInChI=1S/C24H31F2N3O/c1-5-6-7-19(17-8-10-24(25,26)11-9-17)21-14-29(4)23-20(21)12-18(13-27-23)22-15(2)28-30-16(22)3/h12-14,17,19H,5-11H2,1-4H3
InChIKeyHEUPDHACBQHUSP-UHFFFAOYSA-N
XLogP6.94
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 90448934) is 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is CCCCC(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1.
What is the InChIKey of 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is HEUPDHACBQHUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O/c1-5-6-7-19(17-8-10-24(25,26)11-9-17)21-14-29(4)23-20(21)12-18(13-27-23)22-15(2)28-30-16(22)3/h12-14,17,19H,5-11H2,1-4H3.
What are the key properties of 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 415.53 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4,4-difluorocyclohexyl)pentyl]-1-methylpyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90448934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).