tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

C23H26F3N5O4 — CID 123269132

IUPACtert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1
InChIInChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(34)31-8-4-5-17(31)20(33)30-11-14-9-15(16(12-28-14)19(27)32)13-6-7-18(29-10-13)23(24,25)26/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33)
InChIKeyWJUPZEGHVHFGCM-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123269132) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID123269132
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Nametert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1
InChIInChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(34)31-8-4-5-17(31)20(33)30-11-14-9-15(16(12-28-14)19(27)32)13-6-7-18(29-10-13)23(24,25)26/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33)
InChIKeyWJUPZEGHVHFGCM-UHFFFAOYSA-N
XLogP3.28
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[5-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 162594787
tert-butyl (2S,4R)-2-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019814
tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122262593
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826755
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl (2R)-2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 94799566
tert-butyl (2S,4R)-2-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118019875
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 123227667
tert-butyl 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110632203
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66749014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 123269132) is tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1.
What is the InChIKey of tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WJUPZEGHVHFGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-22(2,3)35-21(34)31-8-4-5-17(31)20(33)30-11-14-9-15(16(12-28-14)19(27)32)13-6-7-18(29-10-13)23(24,25)26/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33).
What are the key properties of tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 493.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123269132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).