2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine

C22H24F2N2O — CID 135140647

IUPAC2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine
SMILESC=C(C)/C=C(\C)c1ccc(OC2CC(c3ccc(C(C)(F)F)cn3)C2)nc1
InChIInChI=1S/C22H24F2N2O/c1-14(2)9-15(3)16-5-8-21(26-12-16)27-19-10-17(11-19)20-7-6-18(13-25-20)22(4,23)24/h5-9,12-13,17,19H,1,10-11H2,2-4H3/b15-9+
InChIKeyIPTVPAVMCYQBRR-OQLLNIDSSA-N
MW370.44 g/mol
LogP5.89
Rot. Bonds6

About 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine

2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine (PubChem CID 135140647) has the molecular formula C22H24F2N2O and a molecular weight of 370.44 g/mol. Its IUPAC name is 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine.

Molecular Properties

Compound Name2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine
PubChem CID135140647
Molecular FormulaC22H24F2N2O
Molecular Weight370.44 g/mol
Exact Mass370.19
IUPAC Name2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine
SMILESC=C(C)/C=C(\C)c1ccc(OC2CC(c3ccc(C(C)(F)F)cn3)C2)nc1
InChIInChI=1S/C22H24F2N2O/c1-14(2)9-15(3)16-5-8-21(26-12-16)27-19-10-17(11-19)20-7-6-18(13-25-20)22(4,23)24/h5-9,12-13,17,19H,1,10-11H2,2-4H3/b15-9+
InChIKeyIPTVPAVMCYQBRR-OQLLNIDSSA-N
XLogP5.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine?
The IUPAC name of 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine (CID 135140647) is 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine.
What is the SMILES notation for 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine?
The canonical SMILES for 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine is C=C(C)/C=C(\C)c1ccc(OC2CC(c3ccc(C(C)(F)F)cn3)C2)nc1.
What is the InChIKey of 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine?
The InChIKey is IPTVPAVMCYQBRR-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H24F2N2O/c1-14(2)9-15(3)16-5-8-21(26-12-16)27-19-10-17(11-19)20-7-6-18(13-25-20)22(4,23)24/h5-9,12-13,17,19H,1,10-11H2,2-4H3/b15-9+.
What are the key properties of 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine?
2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine has a molecular weight of 370.44 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1,1-difluoroethyl)-2-pyridinyl]cyclobutyl]oxy-5-[(2E)-4-methylpenta-2,4-dien-2-yl]pyridine is sourced from PubChem (CID 135140647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).