3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol

C24H24F2N2O3 — CID 138615648

IUPAC3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol
SMILESCCOc1ncc(-c2cc(-c3ccnc(C(C)(F)F)c3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C24H24F2N2O3/c1-4-31-22-20(24(29)13-30-14-24)10-18(12-28-22)19-9-16(6-5-15(19)2)17-7-8-27-21(11-17)23(3,25)26/h5-12,29H,4,13-14H2,1-3H3
InChIKeyUYGLNCVPBHRLMQ-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.85
Rot. Bonds6

About 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol

3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol (PubChem CID 138615648) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol.

Molecular Properties

Compound Name3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol
PubChem CID138615648
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Name3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol
SMILESCCOc1ncc(-c2cc(-c3ccnc(C(C)(F)F)c3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C24H24F2N2O3/c1-4-31-22-20(24(29)13-30-14-24)10-18(12-28-22)19-9-16(6-5-15(19)2)17-7-8-27-21(11-17)23(3,25)26/h5-12,29H,4,13-14H2,1-3H3
InChIKeyUYGLNCVPBHRLMQ-UHFFFAOYSA-N
XLogP4.85
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol?
The IUPAC name of 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol (CID 138615648) is 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol.
What is the SMILES notation for 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol?
The canonical SMILES for 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol is CCOc1ncc(-c2cc(-c3ccnc(C(C)(F)F)c3)ccc2C)cc1C1(O)COC1.
What is the InChIKey of 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol?
The InChIKey is UYGLNCVPBHRLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-4-31-22-20(24(29)13-30-14-24)10-18(12-28-22)19-9-16(6-5-15(19)2)17-7-8-27-21(11-17)23(3,25)26/h5-12,29H,4,13-14H2,1-3H3.
What are the key properties of 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol?
3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol has a molecular weight of 426.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol is sourced from PubChem (CID 138615648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).