3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid

C23H25F2N7O2 — CID 69033434

IUPAC3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CC1)C(=O)O
InChIInChI=1S/C23H25F2N7O2/c1-23(2,22(33)34)13-31-9-4-5-14(8-10-31)15-11-16(20(26)27-12-15)21-28-29-30-32(21)18-7-3-6-17(24)19(18)25/h3,5-7,11-12H,4,8-10,13H2,1-2H3,(H2,26,27)(H,33,34)
InChIKeyFIKLJWULANWBHQ-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.17
Rot. Bonds6

About 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid

3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 69033434) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID69033434
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CC1)C(=O)O
InChIInChI=1S/C23H25F2N7O2/c1-23(2,22(33)34)13-31-9-4-5-14(8-10-31)15-11-16(20(26)27-12-15)21-28-29-30-32(21)18-7-3-6-17(24)19(18)25/h3,5-7,11-12H,4,8-10,13H2,1-2H3,(H2,26,27)(H,33,34)
InChIKeyFIKLJWULANWBHQ-UHFFFAOYSA-N
XLogP3.17
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid (CID 69033434) is 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCC=C(c2cnc(N)c(-c3nnnn3-c3cccc(F)c3F)c2)CC1)C(=O)O.
What is the InChIKey of 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is FIKLJWULANWBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-23(2,22(33)34)13-31-9-4-5-14(8-10-31)15-11-16(20(26)27-12-15)21-28-29-30-32(21)18-7-3-6-17(24)19(18)25/h3,5-7,11-12H,4,8-10,13H2,1-2H3,(H2,26,27)(H,33,34).
What are the key properties of 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 469.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,6,7-tetrahydroazepin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 69033434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).