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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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).