(2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H17F7N4O3S — CID 118019647

IUPAC(2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)c(F)c2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H17F7N4O3S/c24-13-1-3-16(4-2-13)38(36,37)34-11-14(25)6-20(34)22(35)33-9-15-7-17(19(27)10-31-15)12-5-18(26)21(32-8-12)23(28,29)30/h1-5,7-8,10,14,20H,6,9,11H2,(H,33,35)/t14-,20+/m1/s1
InChIKeyDMLDAUYAJBPNMF-VLIAUNLRSA-N
MW562.47 g/mol
LogP4.00
Rot. Bonds6

About (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019647) has the molecular formula C23H17F7N4O3S and a molecular weight of 562.47 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019647
Molecular FormulaC23H17F7N4O3S
Molecular Weight562.47 g/mol
Exact Mass562.09
IUPAC Name(2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)c(F)c2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H17F7N4O3S/c24-13-1-3-16(4-2-13)38(36,37)34-11-14(25)6-20(34)22(35)33-9-15-7-17(19(27)10-31-15)12-5-18(26)21(32-8-12)23(28,29)30/h1-5,7-8,10,14,20H,6,9,11H2,(H,33,35)/t14-,20+/m1/s1
InChIKeyDMLDAUYAJBPNMF-VLIAUNLRSA-N
XLogP4.00
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019647) is (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)c(F)c2)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is DMLDAUYAJBPNMF-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H17F7N4O3S/c24-13-1-3-16(4-2-13)38(36,37)34-11-14(25)6-20(34)22(35)33-9-15-7-17(19(27)10-31-15)12-5-18(26)21(32-8-12)23(28,29)30/h1-5,7-8,10,14,20H,6,9,11H2,(H,33,35)/t14-,20+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 562.47 g/mol, XLogP of 4.00, 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-N-[[5-fluoro-4-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).