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

C18H11BrF4N6OS — CID 71144183

IUPAC1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ncc(Br)s2)cn1
InChIInChI=1S/C18H11BrF4N6OS/c19-15-7-25-16(31-15)10-1-4-14(24-6-10)18(22,23)17(30,8-29-9-26-27-28-29)12-3-2-11(20)5-13(12)21/h1-7,9,30H,8H2
InChIKeyNSDGUZPKYPYNFV-UHFFFAOYSA-N
MW515.29 g/mol
LogP3.91
Rot. Bonds6

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

1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71144183) has the molecular formula C18H11BrF4N6OS and a molecular weight of 515.29 g/mol. Its IUPAC name is 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71144183
Molecular FormulaC18H11BrF4N6OS
Molecular Weight515.29 g/mol
Exact Mass513.98
IUPAC Name1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ncc(Br)s2)cn1
InChIInChI=1S/C18H11BrF4N6OS/c19-15-7-25-16(31-15)10-1-4-14(24-6-10)18(22,23)17(30,8-29-9-26-27-28-29)12-3-2-11(20)5-13(12)21/h1-7,9,30H,8H2
InChIKeyNSDGUZPKYPYNFV-UHFFFAOYSA-N
XLogP3.91
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71144183) is 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ncc(Br)s2)cn1.
What is the InChIKey of 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is NSDGUZPKYPYNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF4N6OS/c19-15-7-25-16(31-15)10-1-4-14(24-6-10)18(22,23)17(30,8-29-9-26-27-28-29)12-3-2-11(20)5-13(12)21/h1-7,9,30H,8H2.
What are the key properties of 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 515.29 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-1,3-thiazol-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71144183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).