tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

C24H26F5N5O4 — CID 122514856

IUPACtert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26F5N5O4/c1-11-15(25)7-18(34(11)22(37)38-23(2,3)4)21(36)33-8-12-6-17(31-10-16(12)26)13-5-14(20(30)35)19(32-9-13)24(27,28)29/h5-6,9-11,15,18H,7-8H2,1-4H3,(H2,30,35)(H,33,36)/t11-,15+,18-/m0/s1
InChIKeyZIHKPSNILVVERR-POHZPAGDSA-N
MW543.49 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (PubChem CID 122514856) has the molecular formula C24H26F5N5O4 and a molecular weight of 543.49 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
PubChem CID122514856
Molecular FormulaC24H26F5N5O4
Molecular Weight543.49 g/mol
Exact Mass543.19
IUPAC Nametert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26F5N5O4/c1-11-15(25)7-18(34(11)22(37)38-23(2,3)4)21(36)33-8-12-6-17(31-10-16(12)26)13-5-14(20(30)35)19(32-9-13)24(27,28)29/h5-6,9-11,15,18H,7-8H2,1-4H3,(H2,30,35)(H,33,36)/t11-,15+,18-/m0/s1
InChIKeyZIHKPSNILVVERR-POHZPAGDSA-N
XLogP3.75
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate (CID 122514856) is tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
The InChIKey is ZIHKPSNILVVERR-POHZPAGDSA-N. The full InChI is InChI=1S/C24H26F5N5O4/c1-11-15(25)7-18(34(11)22(37)38-23(2,3)4)21(36)33-8-12-6-17(31-10-16(12)26)13-5-14(20(30)35)19(32-9-13)24(27,28)29/h5-6,9-11,15,18H,7-8H2,1-4H3,(H2,30,35)(H,33,36)/t11-,15+,18-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate has a molecular weight of 543.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-5-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122514856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).