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

C25H26F2N4O2 — CID 118059545

IUPAC4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(OC)nc2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C25H26F2N4O2/c1-15-23(16(2)33-30-15)19-10-21-24(29-12-19)20(18-4-5-22(32-3)28-11-18)14-31(21)13-17-6-8-25(26,27)9-7-17/h4-5,10-12,14,17H,6-9,13H2,1-3H3/i13D2
InChIKeyICAVMFMVDAJONR-KLTYLHELSA-N
MW454.52 g/mol
LogP6.20
Rot. Bonds5

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

4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059545) has the molecular formula C25H26F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118059545
Molecular FormulaC25H26F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(OC)nc2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C25H26F2N4O2/c1-15-23(16(2)33-30-15)19-10-21-24(29-12-19)20(18-4-5-22(32-3)28-11-18)14-31(21)13-17-6-8-25(26,27)9-7-17/h4-5,10-12,14,17H,6-9,13H2,1-3H3/i13D2
InChIKeyICAVMFMVDAJONR-KLTYLHELSA-N
XLogP6.20
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Plx-51107
CID 90448953
7-(3,5-Dimethylisoxazol-4-Yl)-8-Methoxy-1-(2-(Trifluoromethoxy)phenyl)-1h-Imidazo[4,5-C][1,5]naphthyridin-2(3h)-One
CID 70664293
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
7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-3-methyl-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one
CID 90368259
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
PF-Cbp2
CID 137640929
US9725449, Example 224
CID 122686331
US9725449, Example 48
CID 122686479
US9725449, Example 49
CID 122686579
US10683290, Example 17
CID 122688389

Frequently Asked Questions

What is the IUPAC name of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059545) is 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[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-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(OC)nc2)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ICAVMFMVDAJONR-KLTYLHELSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-15-23(16(2)33-30-15)19-10-21-24(29-12-19)20(18-4-5-22(32-3)28-11-18)14-31(21)13-17-6-8-25(26,27)9-7-17/h4-5,10-12,14,17H,6-9,13H2,1-3H3/i13D2.
What are the key properties of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 454.52 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(6-methoxy-3-pyridinyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118059545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).