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

C25H29F4N5O4 — CID 139563692

IUPACtert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate
SMILESCC[C@H]1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29F4N5O4/c1-5-15-6-7-19(34(15)23(37)38-24(2,3)4)22(36)33-10-13-9-18(31-12-17(13)26)14-8-16(21(30)35)20(32-11-14)25(27,28)29/h8-9,11-12,15,19H,5-7,10H2,1-4H3,(H2,30,35)(H,33,36)/t15-,19?/m0/s1
InChIKeyKWSOBCABEYFKPQ-FUKCDUGKSA-N
MW539.53 g/mol
LogP4.19
Rot. Bonds6

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

tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate (PubChem CID 139563692) has the molecular formula C25H29F4N5O4 and a molecular weight of 539.53 g/mol. Its IUPAC name is tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate
PubChem CID139563692
Molecular FormulaC25H29F4N5O4
Molecular Weight539.53 g/mol
Exact Mass539.22
IUPAC Nametert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate
SMILESCC[C@H]1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)c(C(N)=O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29F4N5O4/c1-5-15-6-7-19(34(15)23(37)38-24(2,3)4)22(36)33-10-13-9-18(31-12-17(13)26)14-8-16(21(30)35)20(32-11-14)25(27,28)29/h8-9,11-12,15,19H,5-7,10H2,1-4H3,(H2,30,35)(H,33,36)/t15-,19?/m0/s1
InChIKeyKWSOBCABEYFKPQ-FUKCDUGKSA-N
XLogP4.19
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate (CID 139563692) is tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate is CC[C@H]1CCC(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 (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate?
The InChIKey is KWSOBCABEYFKPQ-FUKCDUGKSA-N. The full InChI is InChI=1S/C25H29F4N5O4/c1-5-15-6-7-19(34(15)23(37)38-24(2,3)4)22(36)33-10-13-9-18(31-12-17(13)26)14-8-16(21(30)35)20(32-11-14)25(27,28)29/h8-9,11-12,15,19H,5-7,10H2,1-4H3,(H2,30,35)(H,33,36)/t15-,19?/m0/s1.
What are the key properties of tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate?
tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate has a molecular weight of 539.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-[[2-[5-carbamoyl-6-(trifluoromethyl)-3-pyridinyl]-5-fluoro-4-pyridinyl]methylcarbamoyl]-5-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139563692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).