2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

C21H16F4N6O2 — CID 71139365

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccncc2)cn1
InChIInChI=1S/C21H16F4N6O2/c22-15-1-3-17(18(23)9-15)20(32,12-31-13-28-29-30-31)21(24,25)19-4-2-16(10-27-19)33-11-14-5-7-26-8-6-14/h1-10,13,32H,11-12H2
InChIKeyLMTDWGILWRQJTR-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.00
Rot. Bonds8

About 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71139365) has the molecular formula C21H16F4N6O2 and a molecular weight of 460.39 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71139365
Molecular FormulaC21H16F4N6O2
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccncc2)cn1
InChIInChI=1S/C21H16F4N6O2/c22-15-1-3-17(18(23)9-15)20(32,12-31-13-28-29-30-31)21(24,25)19-4-2-16(10-27-19)33-11-14-5-7-26-8-6-14/h1-10,13,32H,11-12H2
InChIKeyLMTDWGILWRQJTR-UHFFFAOYSA-N
XLogP3.00
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 71139365) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccncc2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is LMTDWGILWRQJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O2/c22-15-1-3-17(18(23)9-15)20(32,12-31-13-28-29-30-31)21(24,25)19-4-2-16(10-27-19)33-11-14-5-7-26-8-6-14/h1-10,13,32H,11-12H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 460.39 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71139365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).