4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C27H24FN3O — CID 90448982

IUPAC4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(c1ccccc1)c1ccccc1)cn2C(C)F
InChIInChI=1S/C27H24FN3O/c1-17-25(18(2)32-30-17)22-14-23-24(16-31(19(3)28)27(23)29-15-22)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,19,26H,1-3H3
InChIKeyUAHPXXAOVNOLPX-UHFFFAOYSA-N
MW425.51 g/mol
LogP6.98
Rot. Bonds5

About 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90448982) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90448982
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(c1ccccc1)c1ccccc1)cn2C(C)F
InChIInChI=1S/C27H24FN3O/c1-17-25(18(2)32-30-17)22-14-23-24(16-31(19(3)28)27(23)29-15-22)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,19,26H,1-3H3
InChIKeyUAHPXXAOVNOLPX-UHFFFAOYSA-N
XLogP6.98
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 90448982) is 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(c1)c(C(c1ccccc1)c1ccccc1)cn2C(C)F.
What is the InChIKey of 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is UAHPXXAOVNOLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O/c1-17-25(18(2)32-30-17)22-14-23-24(16-31(19(3)28)27(23)29-15-22)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16,19,26H,1-3H3.
What are the key properties of 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 425.51 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzhydryl-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90448982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).