2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

C20H13F5N6O — CID 71143726

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)nc2)cn1
InChIInChI=1S/C20H13F5N6O/c21-14-3-4-15(16(22)7-14)19(32,10-31-11-28-29-30-31)20(24,25)17-5-1-12(8-26-17)13-2-6-18(23)27-9-13/h1-9,11,32H,10H2
InChIKeyBPJZEQQYTJUNIW-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.23
Rot. Bonds6

About 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71143726) has the molecular formula C20H13F5N6O and a molecular weight of 448.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71143726
Molecular FormulaC20H13F5N6O
Molecular Weight448.36 g/mol
Exact Mass448.11
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)nc2)cn1
InChIInChI=1S/C20H13F5N6O/c21-14-3-4-15(16(22)7-14)19(32,10-31-11-28-29-30-31)20(24,25)17-5-1-12(8-26-17)13-2-6-18(23)27-9-13/h1-9,11,32H,10H2
InChIKeyBPJZEQQYTJUNIW-UHFFFAOYSA-N
XLogP3.23
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 71143726) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)nc2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is BPJZEQQYTJUNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N6O/c21-14-3-4-15(16(22)7-14)19(32,10-31-11-28-29-30-31)20(24,25)17-5-1-12(8-26-17)13-2-6-18(23)27-9-13/h1-9,11,32H,10H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 448.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(6-fluoro-3-pyridinyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71143726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).