benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate

C26H22F3N3O2 — CID 58056739

IUPACbenzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(-c3ccccc3C(F)(F)F)c2n1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)21-12-5-4-10-19(21)20-11-6-14-31-16-22(30-24(20)31)23-13-7-15-32(23)25(33)34-17-18-8-2-1-3-9-18/h1-6,8-12,14,16,23H,7,13,15,17H2/t23-/m0/s1
InChIKeyPOBZNSSPRDZXEG-QHCPKHFHSA-N
MW465.48 g/mol
LogP6.49
Rot. Bonds4

About benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58056739) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
PubChem CID58056739
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Namebenzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(-c3ccccc3C(F)(F)F)c2n1
InChIInChI=1S/C26H22F3N3O2/c27-26(28,29)21-12-5-4-10-19(21)20-11-6-14-31-16-22(30-24(20)31)23-13-7-15-32(23)25(33)34-17-18-8-2-1-3-9-18/h1-6,8-12,14,16,23H,7,13,15,17H2/t23-/m0/s1
InChIKeyPOBZNSSPRDZXEG-QHCPKHFHSA-N
XLogP6.49
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-piperazine-1-carboxylic acid 2-(2,2,2-trifluoro-ethyl)-benzyl ester
CID 44303744
1-[2-(4-fluorophenyl)-3-(2-phenylmethoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
CID 44419899
benzyl N-allyl-N-[1-[4-(benzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483339
benzyl N-allyl-N-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483341
Allyl-[1-(4-benzoimidazol-1-yl-3-methyl-3-phenyl-butyl)-piperidin-4-yl]-carbamic acid benzyl ester
CID 483343
1-(2-Cyclopropyl-3-methylimidazo[1,2-a]pyridin-6-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyridin-2-one
CID 89690124
1-(2-Ethyl-3-methylimidazo[1,2-a]pyridin-6-yl)-4-phenylmethoxypyridin-2-one
CID 89690573
4-(benzyloxy)-1-(2,3-dimethylimidazo[1,2-a]pyridin-6-yl)pyridin-2(1H)-one
CID 89690600
[(1S)-1-(4-fluorophenyl)ethyl] N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]carbamate
CID 122485162
N-[6-[3-(hydroxymethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-8-yl]acetamide
CID 49790220
Methyl 2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299407
(4-fluorophenyl)methyl N-[2-ethyl-8-methyl-6-[4-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate
CID 168269427

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate (CID 58056739) is benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1c1cn2cccc(-c3ccccc3C(F)(F)F)c2n1.
What is the InChIKey of benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is POBZNSSPRDZXEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c27-26(28,29)21-12-5-4-10-19(21)20-11-6-14-31-16-22(30-24(20)31)23-13-7-15-32(23)25(33)34-17-18-8-2-1-3-9-18/h1-6,8-12,14,16,23H,7,13,15,17H2/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[8-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58056739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).