1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one

C22H23F2N7O — CID 58180158

IUPAC1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CC1
InChIInChI=1S/C22H23F2N7O/c1-13(2)10-19(32)30-8-6-14(7-9-30)15-11-16(21(25)26-12-15)22-27-28-29-31(22)18-5-3-4-17(23)20(18)24/h3-6,11-13H,7-10H2,1-2H3,(H2,25,26)
InChIKeyLPXKNDDIAHXXSY-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one

1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one (PubChem CID 58180158) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
PubChem CID58180158
Molecular FormulaC22H23F2N7O
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CC1
InChIInChI=1S/C22H23F2N7O/c1-13(2)10-19(32)30-8-6-14(7-9-30)15-11-16(21(25)26-12-15)22-27-28-29-31(22)18-5-3-4-17(23)20(18)24/h3-6,11-13H,7-10H2,1-2H3,(H2,25,26)
InChIKeyLPXKNDDIAHXXSY-UHFFFAOYSA-N
XLogP3.25
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one (CID 58180158) is 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CC1.
What is the InChIKey of 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
The InChIKey is LPXKNDDIAHXXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O/c1-13(2)10-19(32)30-8-6-14(7-9-30)15-11-16(21(25)26-12-15)22-27-28-29-31(22)18-5-3-4-17(23)20(18)24/h3-6,11-13H,7-10H2,1-2H3,(H2,25,26).
What are the key properties of 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one?
1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one has a molecular weight of 439.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58180158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).