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

C27H25F4N3O3 — CID 118060068

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1F
InChIInChI=1S/C27H25F4N3O3/c1-15-23(16(2)37-33-15)18-11-22-24(32-12-18)20(17-4-5-19(21(28)10-17)25(35)36-3)13-34(22)14-26(29)6-8-27(30,31)9-7-26/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyPGPVMOVCVLRZDY-UHFFFAOYSA-N
MW515.51 g/mol
LogP6.82
Rot. Bonds5

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

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate (PubChem CID 118060068) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate
PubChem CID118060068
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1F
InChIInChI=1S/C27H25F4N3O3/c1-15-23(16(2)37-33-15)18-11-22-24(32-12-18)20(17-4-5-19(21(28)10-17)25(35)36-3)13-34(22)14-26(29)6-8-27(30,31)9-7-26/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyPGPVMOVCVLRZDY-UHFFFAOYSA-N
XLogP6.82
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate (CID 118060068) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cn(CC3(F)CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1F.
What is the InChIKey of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate?
The InChIKey is PGPVMOVCVLRZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O3/c1-15-23(16(2)37-33-15)18-11-22-24(32-12-18)20(17-4-5-19(21(28)10-17)25(35)36-3)13-34(22)14-26(29)6-8-27(30,31)9-7-26/h4-5,10-13H,6-9,14H2,1-3H3.
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate?
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate has a molecular weight of 515.51 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 118060068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).