4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C19H20F2IN3O — CID 90425617

IUPAC4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(I)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C19H20F2IN3O/c1-11-17(12(2)26-24-11)14-7-16-18(23-8-14)15(22)10-25(16)9-13-3-5-19(20,21)6-4-13/h7-8,10,13H,3-6,9H2,1-2H3/i9D2
InChIKeyHEUZLJQDJVWFBF-KNXIQCGSSA-N
MW473.30 g/mol
LogP5.74
Rot. Bonds3

About 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90425617) has the molecular formula C19H20F2IN3O and a molecular weight of 473.30 g/mol. Its IUPAC name is 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90425617
Molecular FormulaC19H20F2IN3O
Molecular Weight473.30 g/mol
Exact Mass473.07
IUPAC Name4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(I)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C19H20F2IN3O/c1-11-17(12(2)26-24-11)14-7-16-18(23-8-14)15(22)10-25(16)9-13-3-5-19(20,21)6-4-13/h7-8,10,13H,3-6,9H2,1-2H3/i9D2
InChIKeyHEUZLJQDJVWFBF-KNXIQCGSSA-N
XLogP5.74
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.30
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 90425617) is 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(I)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is HEUZLJQDJVWFBF-KNXIQCGSSA-N. The full InChI is InChI=1S/C19H20F2IN3O/c1-11-17(12(2)26-24-11)14-7-16-18(23-8-14)15(22)10-25(16)9-13-3-5-19(20,21)6-4-13/h7-8,10,13H,3-6,9H2,1-2H3/i9D2.
What are the key properties of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 473.30 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90425617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).