(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C23H20F5N5O4S — CID 118020012

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C23H20F5N5O4S/c1-37-20-7-13(6-18(32-20)14-10-30-22(31-11-14)23(26,27)28)9-29-21(34)19-8-16(25)12-33(19)38(35,36)17-4-2-15(24)3-5-17/h2-7,10-11,16,19H,8-9,12H2,1H3,(H,29,34)/t16-,19+/m1/s1
InChIKeyHLNQWCKWTOEBQE-APWZRJJASA-N
MW557.50 g/mol
LogP3.12
Rot. Bonds7

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118020012) has the molecular formula C23H20F5N5O4S and a molecular weight of 557.50 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118020012
Molecular FormulaC23H20F5N5O4S
Molecular Weight557.50 g/mol
Exact Mass557.12
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2cnc(C(F)(F)F)nc2)n1
InChIInChI=1S/C23H20F5N5O4S/c1-37-20-7-13(6-18(32-20)14-10-30-22(31-11-14)23(26,27)28)9-29-21(34)19-8-16(25)12-33(19)38(35,36)17-4-2-15(24)3-5-17/h2-7,10-11,16,19H,8-9,12H2,1H3,(H,29,34)/t16-,19+/m1/s1
InChIKeyHLNQWCKWTOEBQE-APWZRJJASA-N
XLogP3.12
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118020012) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc(-c2cnc(C(F)(F)F)nc2)n1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is HLNQWCKWTOEBQE-APWZRJJASA-N. The full InChI is InChI=1S/C23H20F5N5O4S/c1-37-20-7-13(6-18(32-20)14-10-30-22(31-11-14)23(26,27)28)9-29-21(34)19-8-16(25)12-33(19)38(35,36)17-4-2-15(24)3-5-17/h2-7,10-11,16,19H,8-9,12H2,1H3,(H,29,34)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 557.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118020012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).