tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

C29H32F3N3O6 — CID 167665412

IUPACtert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cc(-c2cnc3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
InChIInChI=1S/C29H32F3N3O6/c1-28(2,3)41-27(37)34-14-29(32,15-34)16-39-19-7-8-35-20(13-33-24(35)12-19)18-10-22(38-4)25(21(36)9-17-5-6-17)23(11-18)40-26(30)31/h7-8,10-13,17,26H,5-6,9,14-16H2,1-4H3
InChIKeyVKWGJLIFZUXUCY-UHFFFAOYSA-N
MW575.58 g/mol
LogP5.93
Rot. Bonds10

About tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 167665412) has the molecular formula C29H32F3N3O6 and a molecular weight of 575.58 g/mol. Its IUPAC name is tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
PubChem CID167665412
Molecular FormulaC29H32F3N3O6
Molecular Weight575.58 g/mol
Exact Mass575.22
IUPAC Nametert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cc(-c2cnc3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
InChIInChI=1S/C29H32F3N3O6/c1-28(2,3)41-27(37)34-14-29(32,15-34)16-39-19-7-8-35-20(13-33-24(35)12-19)18-10-22(38-4)25(21(36)9-17-5-6-17)23(11-18)40-26(30)31/h7-8,10-13,17,26H,5-6,9,14-16H2,1-4H3
InChIKeyVKWGJLIFZUXUCY-UHFFFAOYSA-N
XLogP5.93
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
CID 146273336
3-[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxy-2,2-dimethylpropanenitrile
CID 167675422
2-cyclopropyl-1-[4-[7-[2-(3,3-difluorocyclobutyl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone
CID 167569924
1-[4-[7-[(3-aminocyclobutyl)methoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]-2-cyclopropylethanone
CID 167708674
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[2-(2-hydroxyethylamino)ethoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167703173
2-cyclopropyl-1-[4-[7-[2-[2,2-difluoroethyl(methyl)amino]ethoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxyphenyl]ethanone
CID 167645780
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167591166
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-[2-(dimethylamino)butoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167613118
2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-(1,3-oxazol-4-ylmethoxy)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 167587421
2-cyclopropyl-1-[2-(difluoromethoxy)-6-methoxy-4-[7-(oxolan-3-ylmethoxy)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 167561365
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(2-hydroxybutan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167584400
2-cyclopropyl-1-[2-(difluoromethoxy)-4-[7-(2-isocyanopropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-6-methoxyphenyl]ethanone
CID 167663154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (CID 167665412) is tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is COc1cc(-c2cnc3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.
What is the InChIKey of tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is VKWGJLIFZUXUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O6/c1-28(2,3)41-27(37)34-14-29(32,15-34)16-39-19-7-8-35-20(13-33-24(35)12-19)18-10-22(38-4)25(21(36)9-17-5-6-17)23(11-18)40-26(30)31/h7-8,10-13,17,26H,5-6,9,14-16H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 575.58 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 167665412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).