4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole

C41H35F2N7O3 — CID 157108262

IUPAC4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2ccn(Cc3ccc(F)cc3)c2n1.Cc1noc(C)c1-c1cnc2ccn(Cc3ccc(F)cc3)c2c1.c1cnoc1
InChIInChI=1S/2C19H16FN3O.C3H3NO/c1-12-18(13(2)24-22-12)17-8-5-15-9-10-23(19(15)21-17)11-14-3-6-16(20)7-4-14;1-12-19(13(2)24-22-12)15-9-18-17(21-10-15)7-8-23(18)11-14-3-5-16(20)6-4-14;1-2-4-5-3-1/h2*3-10H,11H2,1-2H3;1-3H
InChIKeyAGOACSHIFGZKCZ-UHFFFAOYSA-N
MW711.77 g/mol
LogP9.67
Rot. Bonds6

About 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole

4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole (PubChem CID 157108262) has the molecular formula C41H35F2N7O3 and a molecular weight of 711.77 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole
PubChem CID157108262
Molecular FormulaC41H35F2N7O3
Molecular Weight711.77 g/mol
Exact Mass711.28
IUPAC Name4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2ccn(Cc3ccc(F)cc3)c2n1.Cc1noc(C)c1-c1cnc2ccn(Cc3ccc(F)cc3)c2c1.c1cnoc1
InChIInChI=1S/2C19H16FN3O.C3H3NO/c1-12-18(13(2)24-22-12)17-8-5-15-9-10-23(19(15)21-17)11-14-3-6-16(20)7-4-14;1-12-19(13(2)24-22-12)15-9-18-17(21-10-15)7-8-23(18)11-14-3-5-16(20)6-4-14;1-2-4-5-3-1/h2*3-10H,11H2,1-2H3;1-3H
InChIKeyAGOACSHIFGZKCZ-UHFFFAOYSA-N
XLogP9.67
TPSA113.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole with MolForge

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Related Compounds

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
US11420970, Example 284
CID 156073212
3,5-Dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]isoxazole
CID 118059510
5-[6-(3,5-Dimethylisoxazol-4-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
CID 118059649
4-[3-(2-Cyclopropylpyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059805
4-[3-Iodo-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059876
4-[3-(2-Methoxypyrimidin-5-yl)-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118060384
US9725449, Example 147
CID 122686639
US11279703, Table 3.7
CID 134578818
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-imidazol-1-ylpropyl)-1,2-dimethylpyrrolo[3,2-c]pyridin-4-amine
CID 134807929
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
CID 134806465
US20240216357, Example 125
CID 171743572

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole (CID 157108262) is 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole is Cc1noc(C)c1-c1ccc2ccn(Cc3ccc(F)cc3)c2n1.Cc1noc(C)c1-c1cnc2ccn(Cc3ccc(F)cc3)c2c1.c1cnoc1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole?
The InChIKey is AGOACSHIFGZKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16FN3O.C3H3NO/c1-12-18(13(2)24-22-12)17-8-5-15-9-10-23(19(15)21-17)11-14-3-6-16(20)7-4-14;1-12-19(13(2)24-22-12)15-9-18-17(21-10-15)7-8-23(18)11-14-3-5-16(20)6-4-14;1-2-4-5-3-1/h2*3-10H,11H2,1-2H3;1-3H.
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole?
4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole has a molecular weight of 711.77 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1,2-oxazole is sourced from PubChem (CID 157108262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).