4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

C21H13F3N4O — CID 136640625

IUPAC4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESFC1=C(F)C(c2cnoc2-c2c[nH]c3ncc(-c4ccc(F)nc4)cc23)CC=C1
InChIInChI=1S/C21H13F3N4O/c22-17-3-1-2-13(19(17)24)16-10-28-29-20(16)15-9-27-21-14(15)6-12(8-26-21)11-4-5-18(23)25-7-11/h1,3-10,13H,2H2,(H,26,27)
InChIKeyXNDSYHMRLPPGJM-UHFFFAOYSA-N
MW394.36 g/mol
LogP5.61
Rot. Bonds3

About 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 136640625) has the molecular formula C21H13F3N4O and a molecular weight of 394.36 g/mol. Its IUPAC name is 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
PubChem CID136640625
Molecular FormulaC21H13F3N4O
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESFC1=C(F)C(c2cnoc2-c2c[nH]c3ncc(-c4ccc(F)nc4)cc23)CC=C1
InChIInChI=1S/C21H13F3N4O/c22-17-3-1-2-13(19(17)24)16-10-28-29-20(16)15-9-27-21-14(15)6-12(8-26-21)11-4-5-18(23)25-7-11/h1,3-10,13H,2H2,(H,26,27)
InChIKeyXNDSYHMRLPPGJM-UHFFFAOYSA-N
XLogP5.61
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The IUPAC name of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 136640625) is 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.
What is the SMILES notation for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The canonical SMILES for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is FC1=C(F)C(c2cnoc2-c2c[nH]c3ncc(-c4ccc(F)nc4)cc23)CC=C1.
What is the InChIKey of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The InChIKey is XNDSYHMRLPPGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O/c22-17-3-1-2-13(19(17)24)16-10-28-29-20(16)15-9-27-21-14(15)6-12(8-26-21)11-4-5-18(23)25-7-11/h1,3-10,13H,2H2,(H,26,27).
What are the key properties of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 394.36 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 136640625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).