tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C29H33F5N4O6 — CID 86717912

IUPACtert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)NC[C@@H]3CCCN3C(=O)OC(C)(C)C)n2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32F2N4O4.C2HF3O2/c1-16-12-22(36-15-19-20(28)9-6-10-21(19)29)24-31-17(2)23(33(24)14-16)25(34)30-13-18-8-7-11-32(18)26(35)37-27(3,4)5;3-2(4,5)1(6)7/h6,9-10,12,14,18H,7-8,11,13,15H2,1-5H3,(H,30,34);(H,6,7)/t18-;/m0./s1
InChIKeyYOCAKWYWLMZDQE-FERBBOLQSA-N
MW628.60 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 86717912) has the molecular formula C29H33F5N4O6 and a molecular weight of 628.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID86717912
Molecular FormulaC29H33F5N4O6
Molecular Weight628.60 g/mol
Exact Mass628.23
IUPAC Nametert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)NC[C@@H]3CCCN3C(=O)OC(C)(C)C)n2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32F2N4O4.C2HF3O2/c1-16-12-22(36-15-19-20(28)9-6-10-21(19)29)24-31-17(2)23(33(24)14-16)25(34)30-13-18-8-7-11-32(18)26(35)37-27(3,4)5;3-2(4,5)1(6)7/h6,9-10,12,14,18H,7-8,11,13,15H2,1-5H3,(H,30,34);(H,6,7)/t18-;/m0./s1
InChIKeyYOCAKWYWLMZDQE-FERBBOLQSA-N
XLogP5.57
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 86717912) is tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is Cc1cc(OCc2c(F)cccc2F)c2nc(C)c(C(=O)NC[C@@H]3CCCN3C(=O)OC(C)(C)C)n2c1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YOCAKWYWLMZDQE-FERBBOLQSA-N. The full InChI is InChI=1S/C27H32F2N4O4.C2HF3O2/c1-16-12-22(36-15-19-20(28)9-6-10-21(19)29)24-31-17(2)23(33(24)14-16)25(34)30-13-18-8-7-11-32(18)26(35)37-27(3,4)5;3-2(4,5)1(6)7/h6,9-10,12,14,18H,7-8,11,13,15H2,1-5H3,(H,30,34);(H,6,7)/t18-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 628.60 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[8-[(2,6-difluorophenyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86717912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).