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

C23H19F2N7O — CID 58180007

IUPAC1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)CN(c2cccc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)c2)C1=O
InChIInChI=1S/C23H19F2N7O/c1-23(2)12-31(22(23)33)15-6-3-5-13(9-15)14-10-16(20(26)27-11-14)21-28-29-30-32(21)18-8-4-7-17(24)19(18)25/h3-11H,12H2,1-2H3,(H2,26,27)
InChIKeyXJJSLZYHXSOISX-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.62
Rot. Bonds4

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

1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one (PubChem CID 58180007) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one
PubChem CID58180007
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one
SMILESCC1(C)CN(c2cccc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)c2)C1=O
InChIInChI=1S/C23H19F2N7O/c1-23(2)12-31(22(23)33)15-6-3-5-13(9-15)14-10-16(20(26)27-11-14)21-28-29-30-32(21)18-8-4-7-17(24)19(18)25/h3-11H,12H2,1-2H3,(H2,26,27)
InChIKeyXJJSLZYHXSOISX-UHFFFAOYSA-N
XLogP3.62
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 118696814
N-[3-[2-[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]-4-pyridinyl]phenyl]acetamide
CID 134806480
N-[3-[2-(4-benzyl-5-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]phenyl]acetamide
CID 134808539
N-[3-(3-phenyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]acetamide
CID 117770032
N-[3-[2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)-4-pyridinyl]phenyl]acetamide
CID 134807917
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 40042197
1,5,6-trimethyl-3-(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridin-2(1H)-one
CID 50969428
N-benzyl-2-(4-fluorophenyl)-N-(pyridin-2-yl)-2H-tetrazole-5-carboxamide
CID 71791438
1-[3-[2-[4-(3,5-Dimethyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-fluorophenyl]pyrrolidin-2-one
CID 117077342
1-(3-carbamimidoylphenyl)-N-[5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]tetrazole-5-carboxamide
CID 18549369
N-[3-[6-amino-5-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]-2,2-dimethylpropanamide
CID 24762382
3-[1-(2,3-Difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine
CID 24762464

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one?
The IUPAC name of 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one (CID 58180007) is 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one.
What is the SMILES notation for 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one?
The canonical SMILES for 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one is CC1(C)CN(c2cccc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)c2)C1=O.
What is the InChIKey of 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one?
The InChIKey is XJJSLZYHXSOISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c1-23(2)12-31(22(23)33)15-6-3-5-13(9-15)14-10-16(20(26)27-11-14)21-28-29-30-32(21)18-8-4-7-17(24)19(18)25/h3-11H,12H2,1-2H3,(H2,26,27).
What are the key properties of 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one?
1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one has a molecular weight of 447.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 58180007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).