tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C37H35F3N6O5 — CID 25157603

IUPACtert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)[C@@H]6CCCN6C(=O)OC(C)(C)C)c5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C37H35F3N6O5/c1-22-20-45(21-42-22)26-17-24(37(38,39)40)16-25(18-26)43-33(47)30-8-5-7-23-15-27(10-11-29(23)30)50-28-12-13-41-32(19-28)44-34(48)31-9-6-14-46(31)35(49)51-36(2,3)4/h5,7-8,10-13,15-21,31H,6,9,14H2,1-4H3,(H,43,47)(H,41,44,48)/t31-/m0/s1
InChIKeyIMTJREGENLKTGZ-HKBQPEDESA-N
MW700.72 g/mol
LogP8.13
Rot. Bonds7

About tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 25157603) has the molecular formula C37H35F3N6O5 and a molecular weight of 700.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID25157603
Molecular FormulaC37H35F3N6O5
Molecular Weight700.72 g/mol
Exact Mass700.26
IUPAC Nametert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)[C@@H]6CCCN6C(=O)OC(C)(C)C)c5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C37H35F3N6O5/c1-22-20-45(21-42-22)26-17-24(37(38,39)40)16-25(18-26)43-33(47)30-8-5-7-23-15-27(10-11-29(23)30)50-28-12-13-41-32(19-28)44-34(48)31-9-6-14-46(31)35(49)51-36(2,3)4/h5,7-8,10-13,15-21,31H,6,9,14H2,1-4H3,(H,43,47)(H,41,44,48)/t31-/m0/s1
InChIKeyIMTJREGENLKTGZ-HKBQPEDESA-N
XLogP8.13
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.72
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 25157603) is tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)[C@@H]6CCCN6C(=O)OC(C)(C)C)c5)ccc34)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IMTJREGENLKTGZ-HKBQPEDESA-N. The full InChI is InChI=1S/C37H35F3N6O5/c1-22-20-45(21-42-22)26-17-24(37(38,39)40)16-25(18-26)43-33(47)30-8-5-7-23-15-27(10-11-29(23)30)50-28-12-13-41-32(19-28)44-34(48)31-9-6-14-46(31)35(49)51-36(2,3)4/h5,7-8,10-13,15-21,31H,6,9,14H2,1-4H3,(H,43,47)(H,41,44,48)/t31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 700.72 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 25157603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).