1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol

C24H31F2N3O2 — CID 90448933

IUPAC1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol
SMILESCCCCC(O)(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1
InChIInChI=1S/C24H31F2N3O2/c1-5-6-9-24(30,18-7-10-23(25,26)11-8-18)20-14-29(4)22-19(20)12-17(13-27-22)21-15(2)28-31-16(21)3/h12-14,18,30H,5-11H2,1-4H3
InChIKeySJAXUFNVENECAT-UHFFFAOYSA-N
MW431.53 g/mol
LogP6.05
Rot. Bonds6

About 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol

1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol (PubChem CID 90448933) has the molecular formula C24H31F2N3O2 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol
PubChem CID90448933
Molecular FormulaC24H31F2N3O2
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol
SMILESCCCCC(O)(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1
InChIInChI=1S/C24H31F2N3O2/c1-5-6-9-24(30,18-7-10-23(25,26)11-8-18)20-14-29(4)22-19(20)12-17(13-27-22)21-15(2)28-31-16(21)3/h12-14,18,30H,5-11H2,1-4H3
InChIKeySJAXUFNVENECAT-UHFFFAOYSA-N
XLogP6.05
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol (CID 90448933) is 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol is CCCCC(O)(c1cn(C)c2ncc(-c3c(C)noc3C)cc12)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol?
The InChIKey is SJAXUFNVENECAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O2/c1-5-6-9-24(30,18-7-10-23(25,26)11-8-18)20-14-29(4)22-19(20)12-17(13-27-22)21-15(2)28-31-16(21)3/h12-14,18,30H,5-11H2,1-4H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol?
1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol has a molecular weight of 431.53 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]pentan-1-ol is sourced from PubChem (CID 90448933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).