3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C22H17F3N6 — CID 143020099

IUPAC3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC=CC(F)/C=C\C=C(/CF)n1cnnc1-c1c[nH]c2ncc(-c3ccc(F)nc3)cc12
InChIInChI=1S/C22H17F3N6/c1-2-16(24)4-3-5-17(9-23)31-13-29-30-22(31)19-12-28-21-18(19)8-15(11-27-21)14-6-7-20(25)26-10-14/h2-8,10-13,16H,1,9H2,(H,27,28)/b4-3-,17-5+
InChIKeyKGTRPDCSBYIASY-XCMKXHSXSA-N
MW422.41 g/mol
LogP4.91
Rot. Bonds7

About 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 143020099) has the molecular formula C22H17F3N6 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID143020099
Molecular FormulaC22H17F3N6
Molecular Weight422.41 g/mol
Exact Mass422.15
IUPAC Name3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC=CC(F)/C=C\C=C(/CF)n1cnnc1-c1c[nH]c2ncc(-c3ccc(F)nc3)cc12
InChIInChI=1S/C22H17F3N6/c1-2-16(24)4-3-5-17(9-23)31-13-29-30-22(31)19-12-28-21-18(19)8-15(11-27-21)14-6-7-20(25)26-10-14/h2-8,10-13,16H,1,9H2,(H,27,28)/b4-3-,17-5+
InChIKeyKGTRPDCSBYIASY-XCMKXHSXSA-N
XLogP4.91
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 143020099) is 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is C=CC(F)/C=C\C=C(/CF)n1cnnc1-c1c[nH]c2ncc(-c3ccc(F)nc3)cc12.
What is the InChIKey of 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KGTRPDCSBYIASY-XCMKXHSXSA-N. The full InChI is InChI=1S/C22H17F3N6/c1-2-16(24)4-3-5-17(9-23)31-13-29-30-22(31)19-12-28-21-18(19)8-15(11-27-21)14-6-7-20(25)26-10-14/h2-8,10-13,16H,1,9H2,(H,27,28)/b4-3-,17-5+.
What are the key properties of 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 422.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E,4Z)-1,6-difluoroocta-2,4,7-trien-2-yl]-1,2,4-triazol-3-yl]-5-(6-fluoro-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 143020099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).