[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C24H15F3N4O2 — CID 123522244

IUPAC[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(F)ccc(NCc2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12
InChIInChI=1S/C24H15F3N4O2/c25-15-3-1-2-13(6-15)8-29-19-5-4-18(26)21(22(19)27)23(32)17-10-31-24-16(17)7-14(9-30-24)20-11-28-12-33-20/h1-7,9-12,29H,8H2,(H,30,31)
InChIKeyYRKYTEDSWKOLJH-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.48
Rot. Bonds6

About [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 123522244) has the molecular formula C24H15F3N4O2 and a molecular weight of 448.40 g/mol. Its IUPAC name is [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID123522244
Molecular FormulaC24H15F3N4O2
Molecular Weight448.40 g/mol
Exact Mass448.11
IUPAC Name[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1c(F)ccc(NCc2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12
InChIInChI=1S/C24H15F3N4O2/c25-15-3-1-2-13(6-15)8-29-19-5-4-18(26)21(22(19)27)23(32)17-10-31-24-16(17)7-14(9-30-24)20-11-28-12-33-20/h1-7,9-12,29H,8H2,(H,30,31)
InChIKeyYRKYTEDSWKOLJH-UHFFFAOYSA-N
XLogP5.48
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 123522244) is [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c(F)ccc(NCc2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3cnco3)cc12.
What is the InChIKey of [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is YRKYTEDSWKOLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2/c25-15-3-1-2-13(6-15)8-29-19-5-4-18(26)21(22(19)27)23(32)17-10-31-24-16(17)7-14(9-30-24)20-11-28-12-33-20/h1-7,9-12,29H,8H2,(H,30,31).
What are the key properties of [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 448.40 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-[(3-fluorophenyl)methylamino]phenyl]-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 123522244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).