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

C19H12BrF4N5OS — CID 71144765

IUPAC1-[5-(5-bromothiophen-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(-c2ccc(Br)s2)cn1
InChIInChI=1S/C19H12BrF4N5OS/c20-17-6-4-15(31-17)11-1-5-16(25-8-11)19(23,24)18(30,9-29-10-26-27-28-29)13-3-2-12(21)7-14(13)22/h1-8,10,30H,9H2
InChIKeyFVMQGNUARGVUPJ-UHFFFAOYSA-N
MW514.30 g/mol
LogP4.52
Rot. Bonds6

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

1-[5-(5-bromothiophen-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71144765) has the molecular formula C19H12BrF4N5OS and a molecular weight of 514.30 g/mol. Its IUPAC name is 1-[5-(5-bromothiophen-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-(5-bromothiophen-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71144765
Molecular FormulaC19H12BrF4N5OS
Molecular Weight514.30 g/mol
Exact Mass512.99
IUPAC Name1-[5-(5-bromothiophen-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(-c2ccc(Br)s2)cn1
InChIInChI=1S/C19H12BrF4N5OS/c20-17-6-4-15(31-17)11-1-5-16(25-8-11)19(23,24)18(30,9-29-10-26-27-28-29)13-3-2-12(21)7-14(13)22/h1-8,10,30H,9H2
InChIKeyFVMQGNUARGVUPJ-UHFFFAOYSA-N
XLogP4.52
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromothiophen-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-bromothiophen-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71144765) is 1-[5-(5-bromothiophen-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-bromothiophen-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-bromothiophen-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(-c2ccc(Br)s2)cn1.
What is the InChIKey of 1-[5-(5-bromothiophen-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is FVMQGNUARGVUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF4N5OS/c20-17-6-4-15(31-17)11-1-5-16(25-8-11)19(23,24)18(30,9-29-10-26-27-28-29)13-3-2-12(21)7-14(13)22/h1-8,10,30H,9H2.
What are the key properties of 1-[5-(5-bromothiophen-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-(5-bromothiophen-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 514.30 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromothiophen-2-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71144765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).