(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C26H21ClF2N2O5S — CID 90042607

IUPAC(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C26H21ClF2N2O5S/c27-17-11-21(29)23(30-13-17)26(8-9-26)25(34)31-14-20(12-22(31)24(32)33)37(35,36)19-3-1-2-16(10-19)15-4-6-18(28)7-5-15/h1-7,10-11,13,20,22H,8-9,12,14H2,(H,32,33)/t20-,22+/m1/s1
InChIKeyCYYONLLYXUPTGS-IRLDBZIGSA-N
MW546.98 g/mol
LogP4.24
Rot. Bonds6

About (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 90042607) has the molecular formula C26H21ClF2N2O5S and a molecular weight of 546.98 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID90042607
Molecular FormulaC26H21ClF2N2O5S
Molecular Weight546.98 g/mol
Exact Mass546.08
IUPAC Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C26H21ClF2N2O5S/c27-17-11-21(29)23(30-13-17)26(8-9-26)25(34)31-14-20(12-22(31)24(32)33)37(35,36)19-3-1-2-16(10-19)15-4-6-18(28)7-5-15/h1-7,10-11,13,20,22H,8-9,12,14H2,(H,32,33)/t20-,22+/m1/s1
InChIKeyCYYONLLYXUPTGS-IRLDBZIGSA-N
XLogP4.24
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.98
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 90042607) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is CYYONLLYXUPTGS-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H21ClF2N2O5S/c27-17-11-21(29)23(30-13-17)26(8-9-26)25(34)31-14-20(12-22(31)24(32)33)37(35,36)19-3-1-2-16(10-19)15-4-6-18(28)7-5-15/h1-7,10-11,13,20,22H,8-9,12,14H2,(H,32,33)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 546.98 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-[3-(4-fluorophenyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90042607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).