methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate

C26H25F3N4O3 — CID 118059865

IUPACmethyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1
InChIInChI=1S/C26H25F3N4O3/c1-15-22(16(2)36-32-15)18-10-21-23(31-12-18)19(17-4-5-20(30-11-17)24(34)35-3)13-33(21)14-25(27)6-8-26(28,29)9-7-25/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyOYUDMLYQYAVFCT-UHFFFAOYSA-N
MW498.51 g/mol
LogP6.07
Rot. Bonds5

About methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate

methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate (PubChem CID 118059865) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate
PubChem CID118059865
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Namemethyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1
InChIInChI=1S/C26H25F3N4O3/c1-15-22(16(2)36-32-15)18-10-21-23(31-12-18)19(17-4-5-20(30-11-17)24(34)35-3)13-33(21)14-25(27)6-8-26(28,29)9-7-25/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyOYUDMLYQYAVFCT-UHFFFAOYSA-N
XLogP6.07
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate 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
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
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
CID 75124305
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-[1,2]oxazolo[4,5-b]pyridine
CID 71544372
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-iodo-pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90426571
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate (CID 118059865) is methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1.
What is the InChIKey of methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate?
The InChIKey is OYUDMLYQYAVFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-15-22(16(2)36-32-15)18-10-21-23(31-12-18)19(17-4-5-20(30-11-17)24(34)35-3)13-33(21)14-25(27)6-8-26(28,29)9-7-25/h4-5,10-13H,6-9,14H2,1-3H3.
What are the key properties of methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate?
methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate has a molecular weight of 498.51 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 118059865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).