1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid

C20H21F2N3O3 — CID 90427277

IUPAC1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(C(=O)O)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C20H21F2N3O3/c1-11-17(12(2)28-24-11)14-7-16-18(23-8-14)15(19(26)27)10-25(16)9-13-3-5-20(21,22)6-4-13/h7-8,10,13H,3-6,9H2,1-2H3,(H,26,27)/i9D2
InChIKeySNVJLRWPMKCVGD-KNXIQCGSSA-N
MW391.41 g/mol
LogP4.83
Rot. Bonds4

About 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid

1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid (PubChem CID 90427277) has the molecular formula C20H21F2N3O3 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid
PubChem CID90427277
Molecular FormulaC20H21F2N3O3
Molecular Weight391.41 g/mol
Exact Mass391.17
IUPAC Name1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(C(=O)O)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C20H21F2N3O3/c1-11-17(12(2)28-24-11)14-7-16-18(23-8-14)15(19(26)27)10-25(16)9-13-3-5-20(21,22)6-4-13/h7-8,10,13H,3-6,9H2,1-2H3,(H,26,27)/i9D2
InChIKeySNVJLRWPMKCVGD-KNXIQCGSSA-N
XLogP4.83
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid (CID 90427277) is 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(C(=O)O)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is SNVJLRWPMKCVGD-KNXIQCGSSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-11-17(12(2)28-24-11)14-7-16-18(23-8-14)15(19(26)27)10-25(16)9-13-3-5-20(21,22)6-4-13/h7-8,10,13H,3-6,9H2,1-2H3,(H,26,27)/i9D2.
What are the key properties of 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid?
1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 391.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 90427277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).