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

C24H21F5N4O4S — CID 118019691

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H21F5N4O4S/c1-37-22-9-15(14-2-7-21(30-11-14)24(27,28)29)8-18(32-22)12-31-23(34)20-10-17(26)13-33(20)38(35,36)19-5-3-16(25)4-6-19/h2-9,11,17,20H,10,12-13H2,1H3,(H,31,34)/t17-,20+/m1/s1
InChIKeyRKGSVRATVWYWQZ-XLIONFOSSA-N
MW556.51 g/mol
LogP3.73
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019691) has the molecular formula C24H21F5N4O4S and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019691
Molecular FormulaC24H21F5N4O4S
Molecular Weight556.51 g/mol
Exact Mass556.12
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C24H21F5N4O4S/c1-37-22-9-15(14-2-7-21(30-11-14)24(27,28)29)8-18(32-22)12-31-23(34)20-10-17(26)13-33(20)38(35,36)19-5-3-16(25)4-6-19/h2-9,11,17,20H,10,12-13H2,1H3,(H,31,34)/t17-,20+/m1/s1
InChIKeyRKGSVRATVWYWQZ-XLIONFOSSA-N
XLogP3.73
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118019691) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RKGSVRATVWYWQZ-XLIONFOSSA-N. The full InChI is InChI=1S/C24H21F5N4O4S/c1-37-22-9-15(14-2-7-21(30-11-14)24(27,28)29)8-18(32-22)12-31-23(34)20-10-17(26)13-33(20)38(35,36)19-5-3-16(25)4-6-19/h2-9,11,17,20H,10,12-13H2,1H3,(H,31,34)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).