5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one

C24H24F2N4O2 — CID 118059547

IUPAC5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(=O)[nH]c2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C24H24F2N4O2/c1-14-22(15(2)32-29-14)18-9-20-23(28-11-18)19(17-3-4-21(31)27-10-17)13-30(20)12-16-5-7-24(25,26)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H,27,31)/i12D2
InChIKeyHQPDQHONEARPGR-XUWBISKJSA-N
MW440.49 g/mol
LogP5.49
Rot. Bonds4

About 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one

5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one (PubChem CID 118059547) has the molecular formula C24H24F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one
PubChem CID118059547
Molecular FormulaC24H24F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(=O)[nH]c2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C24H24F2N4O2/c1-14-22(15(2)32-29-14)18-9-20-23(28-11-18)19(17-3-4-21(31)27-10-17)13-30(20)12-16-5-7-24(25,26)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H,27,31)/i12D2
InChIKeyHQPDQHONEARPGR-XUWBISKJSA-N
XLogP5.49
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

Plx-51107
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3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(3-methylisoxazol-5-yl)-1H-indole-7-carboxamide
CID 507858
3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-9-[2-(trifluoromethoxy)phenyl]-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
CID 75124304
(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
CID 57392014
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280244
5-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
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3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
(3S,4S)-tert-butyl 3-((3-carbamoyl-6-(3-methylisoxazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl)amino)-4-ethylpyrrolidine-1-carboxylate
CID 68291147
US9725449, Example 224
CID 122686331
9-benzyl-3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
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Frequently Asked Questions

What is the IUPAC name of 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one (CID 118059547) is 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(=O)[nH]c2)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one?
The InChIKey is HQPDQHONEARPGR-XUWBISKJSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-14-22(15(2)32-29-14)18-9-20-23(28-11-18)19(17-3-4-21(31)27-10-17)13-30(20)12-16-5-7-24(25,26)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H,27,31)/i12D2.
What are the key properties of 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one?
5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one has a molecular weight of 440.49 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 118059547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).