tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C24H27FN6O3 — CID 56959976

IUPACtert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(COc2ccc(-n3cnnn3)cc2F)nc1
InChIInChI=1S/C24H27FN6O3/c1-16-13-30(23(32)34-24(2,3)4)10-9-20(16)17-5-6-18(26-12-17)14-33-22-8-7-19(11-21(22)25)31-15-27-28-29-31/h5-9,11-12,15-16H,10,13-14H2,1-4H3
InChIKeyHBQCXUZMFFXBDW-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 56959976) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID56959976
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Nametert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(COc2ccc(-n3cnnn3)cc2F)nc1
InChIInChI=1S/C24H27FN6O3/c1-16-13-30(23(32)34-24(2,3)4)10-9-20(16)17-5-6-18(26-12-17)14-33-22-8-7-19(11-21(22)25)31-15-27-28-29-31/h5-9,11-12,15-16H,10,13-14H2,1-4H3
InChIKeyHBQCXUZMFFXBDW-UHFFFAOYSA-N
XLogP4.05
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate 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 tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 56959976) is tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC=C1c1ccc(COc2ccc(-n3cnnn3)cc2F)nc1.
What is the InChIKey of tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HBQCXUZMFFXBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-16-13-30(23(32)34-24(2,3)4)10-9-20(16)17-5-6-18(26-12-17)14-33-22-8-7-19(11-21(22)25)31-15-27-28-29-31/h5-9,11-12,15-16H,10,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 56959976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).