7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine

C26H21F2N3 — CID 19606092

IUPAC7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine
SMILESCCc1ccc2c(c1)C(Cc1ccnc(F)c1)(Cc1ccnc(F)c1)c1cccnc1-2
InChIInChI=1S/C26H21F2N3/c1-2-17-5-6-20-22(12-17)26(21-4-3-9-31-25(20)21,15-18-7-10-29-23(27)13-18)16-19-8-11-30-24(28)14-19/h3-14H,2,15-16H2,1H3
InChIKeyHTFSGRDEGIRCAL-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.46
Rot. Bonds5

About 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine

7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine (PubChem CID 19606092) has the molecular formula C26H21F2N3 and a molecular weight of 413.47 g/mol. Its IUPAC name is 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine.

Molecular Properties

Compound Name7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine
PubChem CID19606092
Molecular FormulaC26H21F2N3
Molecular Weight413.47 g/mol
Exact Mass413.17
IUPAC Name7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine
SMILESCCc1ccc2c(c1)C(Cc1ccnc(F)c1)(Cc1ccnc(F)c1)c1cccnc1-2
InChIInChI=1S/C26H21F2N3/c1-2-17-5-6-20-22(12-17)26(21-4-3-9-31-25(20)21,15-18-7-10-29-23(27)13-18)16-19-8-11-30-24(28)14-19/h3-14H,2,15-16H2,1H3
InChIKeyHTFSGRDEGIRCAL-UHFFFAOYSA-N
XLogP5.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine?
The IUPAC name of 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine (CID 19606092) is 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine.
What is the SMILES notation for 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine?
The canonical SMILES for 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine is CCc1ccc2c(c1)C(Cc1ccnc(F)c1)(Cc1ccnc(F)c1)c1cccnc1-2.
What is the InChIKey of 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine?
The InChIKey is HTFSGRDEGIRCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3/c1-2-17-5-6-20-22(12-17)26(21-4-3-9-31-25(20)21,15-18-7-10-29-23(27)13-18)16-19-8-11-30-24(28)14-19/h3-14H,2,15-16H2,1H3.
What are the key properties of 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine?
7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine has a molecular weight of 413.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5,5-bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine is sourced from PubChem (CID 19606092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).