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

C25H26F2N4O2 — CID 118059478

IUPAC5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(=O)n(C)c2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C25H26F2N4O2/c1-15-23(16(2)33-29-15)19-10-21-24(28-11-19)20(18-4-5-22(32)30(3)13-18)14-31(21)12-17-6-8-25(26,27)9-7-17/h4-5,10-11,13-14,17H,6-9,12H2,1-3H3/i12D2
InChIKeyXUIGXFNNOIYGIJ-XUWBISKJSA-N
MW454.52 g/mol
LogP5.50
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]-1-methylpyridin-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]-1-methylpyridin-2-one (PubChem CID 118059478) has the molecular formula C25H26F2N4O2 and a molecular weight of 454.52 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]-1-methylpyridin-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]-1-methylpyridin-2-one
PubChem CID118059478
Molecular FormulaC25H26F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(=O)n(C)c2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C25H26F2N4O2/c1-15-23(16(2)33-29-15)19-10-21-24(28-11-19)20(18-4-5-22(32)30(3)13-18)14-31(21)12-17-6-8-25(26,27)9-7-17/h4-5,10-11,13-14,17H,6-9,12H2,1-3H3/i12D2
InChIKeyXUIGXFNNOIYGIJ-XUWBISKJSA-N
XLogP5.50
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-1-methylpyridin-2-one with MolForge

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Related Compounds

Plx-51107
CID 90448953
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
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
2-[3-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 71225486
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
CID 118060057
US10112941, Example 1
CID 118196517
3,5-Dimethyl-4-[1-(pyridin-2-ylmethyl)indol-6-yl]-1,2-oxazole
CID 168279632
US9725449, Example 224
CID 122686331
US10683290, Example 17
CID 122688389
9-benzyl-3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
CID 75124305
N-(3,4-Difluorobenzyl)-6-(3,5-dimethylisoxazol-4-yl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 59762407
N-[4-(3,5-Dimethyl-isoxazol-4-yl)-pyridin-3-yl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 60196593

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]-1-methylpyridin-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]-1-methylpyridin-2-one (CID 118059478) is 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-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]-1-methylpyridin-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]-1-methylpyridin-2-one is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(=O)n(C)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]-1-methylpyridin-2-one?
The InChIKey is XUIGXFNNOIYGIJ-XUWBISKJSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-15-23(16(2)33-29-15)19-10-21-24(28-11-19)20(18-4-5-22(32)30(3)13-18)14-31(21)12-17-6-8-25(26,27)9-7-17/h4-5,10-11,13-14,17H,6-9,12H2,1-3H3/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]-1-methylpyridin-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]-1-methylpyridin-2-one has a molecular weight of 454.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1-methylpyridin-2-one is sourced from PubChem (CID 118059478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).