4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

C20H14F2N6O — CID 135507475

IUPAC4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESFc1cccc(-c2cnoc2-c2c[nH]c3ncc(CCn4cncn4)cc23)c1F
InChIInChI=1S/C20H14F2N6O/c21-17-3-1-2-13(18(17)22)16-9-27-29-19(16)15-8-25-20-14(15)6-12(7-24-20)4-5-28-11-23-10-26-28/h1-3,6-11H,4-5H2,(H,24,25)
InChIKeyMHEXVBRMPNDJDS-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.00
Rot. Bonds5

About 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 135507475) has the molecular formula C20H14F2N6O and a molecular weight of 392.37 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
PubChem CID135507475
Molecular FormulaC20H14F2N6O
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Name4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESFc1cccc(-c2cnoc2-c2c[nH]c3ncc(CCn4cncn4)cc23)c1F
InChIInChI=1S/C20H14F2N6O/c21-17-3-1-2-13(18(17)22)16-9-27-29-19(16)15-8-25-20-14(15)6-12(7-24-20)4-5-28-11-23-10-26-28/h1-3,6-11H,4-5H2,(H,24,25)
InChIKeyMHEXVBRMPNDJDS-UHFFFAOYSA-N
XLogP4.00
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The IUPAC name of 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 135507475) is 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.
What is the SMILES notation for 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The canonical SMILES for 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(CCn4cncn4)cc23)c1F.
What is the InChIKey of 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The InChIKey is MHEXVBRMPNDJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O/c21-17-3-1-2-13(18(17)22)16-9-27-29-19(16)15-8-25-20-14(15)6-12(7-24-20)4-5-28-11-23-10-26-28/h1-3,6-11H,4-5H2,(H,24,25).
What are the key properties of 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 392.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-5-[5-[2-(1,2,4-triazol-1-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 135507475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).