benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate

C44H40BrFN6O4 — CID 161262457

IUPACbenzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(-c3ccccc3F)c2n1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(Br)c2n1
InChIInChI=1S/C25H22FN3O2.C19H18BrN3O2/c26-21-12-5-4-10-19(21)20-11-6-14-28-16-22(27-24(20)28)23-13-7-15-29(23)25(30)31-17-18-8-2-1-3-9-18;20-15-8-4-10-22-12-16(21-18(15)22)17-9-5-11-23(17)19(24)25-13-14-6-2-1-3-7-14/h1-6,8-12,14,16,23H,7,13,15,17H2;1-4,6-8,10,12,17H,5,9,11,13H2/t23-;17-/m00/s1
InChIKeyVCSUEUFWGVWQBC-NBJNAHQXSA-N
MW815.74 g/mol
LogP10.18
Rot. Bonds7

About benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 161262457) has the molecular formula C44H40BrFN6O4 and a molecular weight of 815.74 g/mol. Its IUPAC name is benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
PubChem CID161262457
Molecular FormulaC44H40BrFN6O4
Molecular Weight815.74 g/mol
Exact Mass814.23
IUPAC Namebenzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(-c3ccccc3F)c2n1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(Br)c2n1
InChIInChI=1S/C25H22FN3O2.C19H18BrN3O2/c26-21-12-5-4-10-19(21)20-11-6-14-28-16-22(27-24(20)28)23-13-7-15-29(23)25(30)31-17-18-8-2-1-3-9-18;20-15-8-4-10-22-12-16(21-18(15)22)17-9-5-11-23(17)19(24)25-13-14-6-2-1-3-7-14/h1-6,8-12,14,16,23H,7,13,15,17H2;1-4,6-8,10,12,17H,5,9,11,13H2/t23-;17-/m00/s1
InChIKeyVCSUEUFWGVWQBC-NBJNAHQXSA-N
XLogP10.18
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.74
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

US10414765, Example 33
CID 139492001
(2S)-benzyl-2-(8-(2-(trifluoromethyl)phenyl)imidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58056739
(2S)-benzyl 2-(8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58056751
Benzyl 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
CID 58774430
Benzyl 4-[3-(2-aminopyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
CID 69055315
Benzyl 4-[2-(4-fluorophenyl)-3-(2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
CID 69209760
Benzyl 4-[2-(4-fluorophenyl)-3-(pyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-piperidine-1-carboxylate
CID 69210573
Benzyl 4-[2-(4-fluorophenyl)-3-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
CID 69231739
Benzyl 4-[3-(2-ethylpyrimidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]piperidine-1-carboxylate
CID 69236697
Benzyl 4-(4-fluorophenyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-2,4-diene-11-carboxylate
CID 137351480
benzyl 4-[3-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2,5-dihydropyrrol-1-yl]piperidine-1-carboxylate
CID 156767364
(4S,5R)-3-[[5-bromo-2-[cyclohexyl(ethyl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 2-[6-[cyclohexyl(ethyl)amino]-5-[[(4S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]pyrrole-1-carboxylate
CID 158873939

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate (CID 161262457) is benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(-c3ccccc3F)c2n1.O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(Br)c2n1.
What is the InChIKey of benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VCSUEUFWGVWQBC-NBJNAHQXSA-N. The full InChI is InChI=1S/C25H22FN3O2.C19H18BrN3O2/c26-21-12-5-4-10-19(21)20-11-6-14-28-16-22(27-24(20)28)23-13-7-15-29(23)25(30)31-17-18-8-2-1-3-9-18;20-15-8-4-10-22-12-16(21-18(15)22)17-9-5-11-23(17)19(24)25-13-14-6-2-1-3-7-14/h1-6,8-12,14,16,23H,7,13,15,17H2;1-4,6-8,10,12,17H,5,9,11,13H2/t23-;17-/m00/s1.
What are the key properties of benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 815.74 g/mol, XLogP of 10.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(8-bromoimidazo[1,2-a]pyridin-2-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[8-(2-fluorophenyl)imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161262457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).