1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one

C21H15F3N6O — CID 58179995

IUPAC1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one
SMILESCC(=O)Cc1c(F)cccc1-c1cnc(N)c(-c2nnnn2-c2cccc(F)c2F)c1
InChIInChI=1S/C21H15F3N6O/c1-11(31)8-14-13(4-2-5-16(14)22)12-9-15(20(25)26-10-12)21-27-28-29-30(21)18-7-3-6-17(23)19(18)24/h2-7,9-10H,8H2,1H3,(H2,25,26)
InChIKeyWHSMUPPOFYTJLW-UHFFFAOYSA-N
MW424.39 g/mol
LogP3.52
Rot. Bonds5

About 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one

1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one (PubChem CID 58179995) has the molecular formula C21H15F3N6O and a molecular weight of 424.39 g/mol. Its IUPAC name is 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one
PubChem CID58179995
Molecular FormulaC21H15F3N6O
Molecular Weight424.39 g/mol
Exact Mass424.13
IUPAC Name1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one
SMILESCC(=O)Cc1c(F)cccc1-c1cnc(N)c(-c2nnnn2-c2cccc(F)c2F)c1
InChIInChI=1S/C21H15F3N6O/c1-11(31)8-14-13(4-2-5-16(14)22)12-9-15(20(25)26-10-12)21-27-28-29-30(21)18-7-3-6-17(23)19(18)24/h2-7,9-10H,8H2,1H3,(H2,25,26)
InChIKeyWHSMUPPOFYTJLW-UHFFFAOYSA-N
XLogP3.52
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,4-difluorophenyl)-4-{[3-(pyridin-4-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 9864447
1-(2,4-difluorophenyl)-4-{[3-(pyridin-3-yl)phenyl]carbonyl}-1H-pyrazol-5-amine
CID 11689340
1-(5-{[(4-Fluorophenyl)methyl]amino}-3-(pyridin-3-YL)-1H-1,2,4-triazol-1-YL)-2-phenylethan-1-one
CID 3452314
2-(2-methylphenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 25345652
N-(4-((6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)phenyl)-2-(4-fluorophenyl)acetamide
CID 44071242
2-(4-fluorophenyl)-N-[4-[2-(2H-tetrazol-5-yl)anilino]-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 117077293
4-[2-Amino-5-[3-(1-methyltetrazol-5-yl)phenyl]-3-pyridinyl]-2-fluorobenzamide
CID 16065687
1-(3-carbamoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide
CID 18549497
N-[5-(4-fluorophenyl)-2-methyl-4-pyridin-4-ylpyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 18674035
N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]-2-(2-methylphenyl)acetamide
CID 18674183
2-(2-ethylphenyl)-N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18674194
[5-Amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-(2-pyridin-4-ylphenyl)methanone
CID 22262775

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one?
The IUPAC name of 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one (CID 58179995) is 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one?
The canonical SMILES for 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one is CC(=O)Cc1c(F)cccc1-c1cnc(N)c(-c2nnnn2-c2cccc(F)c2F)c1.
What is the InChIKey of 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one?
The InChIKey is WHSMUPPOFYTJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O/c1-11(31)8-14-13(4-2-5-16(14)22)12-9-15(20(25)26-10-12)21-27-28-29-30(21)18-7-3-6-17(23)19(18)24/h2-7,9-10H,8H2,1H3,(H2,25,26).
What are the key properties of 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one?
1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one has a molecular weight of 424.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-6-fluorophenyl]propan-2-one is sourced from PubChem (CID 58179995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).