2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid

C23H20F2N6O2 — CID 66868147

IUPAC2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)c1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)cc1
InChIInChI=1S/C23H20F2N6O2/c1-3-23(2,22(32)33)15-9-7-13(8-10-15)14-11-16(20(26)27-12-14)21-28-29-30-31(21)18-6-4-5-17(24)19(18)25/h4-12H,3H2,1-2H3,(H2,26,27)(H,32,33)
InChIKeyHHRABHXKIICPKP-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.00
Rot. Bonds6

About 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid

2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid (PubChem CID 66868147) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid
PubChem CID66868147
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)c1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)cc1
InChIInChI=1S/C23H20F2N6O2/c1-3-23(2,22(32)33)15-9-7-13(8-10-15)14-11-16(20(26)27-12-14)21-28-29-30-31(21)18-6-4-5-17(24)19(18)25/h4-12H,3H2,1-2H3,(H2,26,27)(H,32,33)
InChIKeyHHRABHXKIICPKP-UHFFFAOYSA-N
XLogP4.00
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid?
The IUPAC name of 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid (CID 66868147) is 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid is CCC(C)(C(=O)O)c1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)cc1.
What is the InChIKey of 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid?
The InChIKey is HHRABHXKIICPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-3-23(2,22(32)33)15-9-7-13(8-10-15)14-11-16(20(26)27-12-14)21-28-29-30-31(21)18-6-4-5-17(24)19(18)25/h4-12H,3H2,1-2H3,(H2,26,27)(H,32,33).
What are the key properties of 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid?
2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid has a molecular weight of 450.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]-2-methylbutanoic acid is sourced from PubChem (CID 66868147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).