(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C25H26F6N4O3S — CID 118008228

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(N2C3CCC2CC(C(F)(F)F)C3)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26F6N4O3S/c26-15-1-5-20(6-2-15)39(37,38)34-13-16(27)9-23(34)24(36)33-11-17-10-22(21(28)12-32-17)35-18-3-4-19(35)8-14(7-18)25(29,30)31/h1-2,5-6,10,12,14,16,18-19,23H,3-4,7-9,11,13H2,(H,33,36)/t14?,16-,18?,19?,23+/m1/s1
InChIKeyGHKCXTRPFPXNAI-YMHHLACNSA-N
MW576.56 g/mol
LogP4.09
Rot. Bonds6

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008228) has the molecular formula C25H26F6N4O3S and a molecular weight of 576.56 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008228
Molecular FormulaC25H26F6N4O3S
Molecular Weight576.56 g/mol
Exact Mass576.16
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(N2C3CCC2CC(C(F)(F)F)C3)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H26F6N4O3S/c26-15-1-5-20(6-2-15)39(37,38)34-13-16(27)9-23(34)24(36)33-11-17-10-22(21(28)12-32-17)35-18-3-4-19(35)8-14(7-18)25(29,30)31/h1-2,5-6,10,12,14,16,18-19,23H,3-4,7-9,11,13H2,(H,33,36)/t14?,16-,18?,19?,23+/m1/s1
InChIKeyGHKCXTRPFPXNAI-YMHHLACNSA-N
XLogP4.09
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118008228) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(N2C3CCC2CC(C(F)(F)F)C3)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GHKCXTRPFPXNAI-YMHHLACNSA-N. The full InChI is InChI=1S/C25H26F6N4O3S/c26-15-1-5-20(6-2-15)39(37,38)34-13-16(27)9-23(34)24(36)33-11-17-10-22(21(28)12-32-17)35-18-3-4-19(35)8-14(7-18)25(29,30)31/h1-2,5-6,10,12,14,16,18-19,23H,3-4,7-9,11,13H2,(H,33,36)/t14?,16-,18?,19?,23+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 576.56 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).