tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C28H27F2N9O3 — CID 162721893

IUPACtert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(-c3cccc(-c4nnn(Cc5ccc(-c6nnc(C(F)F)o6)cc5)n4)c3)[nH]c2C1
InChIInChI=1S/C28H27F2N9O3/c1-28(2,3)42-27(40)38-12-11-20-21(15-38)32-23(31-20)18-5-4-6-19(13-18)24-33-37-39(36-24)14-16-7-9-17(10-8-16)25-34-35-26(41-25)22(29)30/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,31,32)
InChIKeyJLGZXKONFKNNCR-UHFFFAOYSA-N
MW575.58 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 162721893) has the molecular formula C28H27F2N9O3 and a molecular weight of 575.58 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID162721893
Molecular FormulaC28H27F2N9O3
Molecular Weight575.58 g/mol
Exact Mass575.22
IUPAC Nametert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(-c3cccc(-c4nnn(Cc5ccc(-c6nnc(C(F)F)o6)cc5)n4)c3)[nH]c2C1
InChIInChI=1S/C28H27F2N9O3/c1-28(2,3)42-27(40)38-12-11-20-21(15-38)32-23(31-20)18-5-4-6-19(13-18)24-33-37-39(36-24)14-16-7-9-17(10-8-16)25-34-35-26(41-25)22(29)30/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,31,32)
InChIKeyJLGZXKONFKNNCR-UHFFFAOYSA-N
XLogP5.06
TPSA140.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-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 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 162721893) is tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(-c3cccc(-c4nnn(Cc5ccc(-c6nnc(C(F)F)o6)cc5)n4)c3)[nH]c2C1.
What is the InChIKey of tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is JLGZXKONFKNNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N9O3/c1-28(2,3)42-27(40)38-12-11-20-21(15-38)32-23(31-20)18-5-4-6-19(13-18)24-33-37-39(36-24)14-16-7-9-17(10-8-16)25-34-35-26(41-25)22(29)30/h4-10,13,22H,11-12,14-15H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 575.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]phenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 162721893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).