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

C25H32F3N5O4 — CID 144826600

IUPACtert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1
InChIInChI=1S/C23H26F3N5O4.C2H6/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;1-2/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33);1-2H3/t17-;/m0./s1
InChIKeyFSHDXFJBEUGAFA-LMOVPXPDSA-N
MW523.56 g/mol
LogP4.30
Rot. Bonds5

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

tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 144826600) has the molecular formula C25H32F3N5O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
PubChem CID144826600
Molecular FormulaC25H32F3N5O4
Molecular Weight523.56 g/mol
Exact Mass523.24
IUPAC Nametert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1
InChIInChI=1S/C23H26F3N5O4.C2H6/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;1-2/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33);1-2H3/t17-;/m0./s1
InChIKeyFSHDXFJBEUGAFA-LMOVPXPDSA-N
XLogP4.30
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane (CID 144826600) is tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(N)=O)cn1.
What is the InChIKey of tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is FSHDXFJBEUGAFA-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H26F3N5O4.C2H6/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;1-2/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H2,27,32)(H,30,33);1-2H3/t17-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 523.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-carbamoyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 144826600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).