(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

C27H22ClF4N3O5S — CID 90042744

IUPAC(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ncccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C(=O)C3(c4ncc(C(F)(F)F)cc4F)CC3)C2)c(Cl)c1
InChIInChI=1S/C27H22ClF4N3O5S/c1-14-18(3-2-8-33-14)15-4-5-22(19(28)9-15)41(39,40)17-11-21(24(36)37)35(13-17)25(38)26(6-7-26)23-20(29)10-16(12-34-23)27(30,31)32/h2-5,8-10,12,17,21H,6-7,11,13H2,1H3,(H,36,37)/t17-,21+/m1/s1
InChIKeyBVFBQLRNNJDTED-UTKZUKDTSA-N
MW612.00 g/mol
LogP4.82
Rot. Bonds6

About (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 90042744) has the molecular formula C27H22ClF4N3O5S and a molecular weight of 612.00 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID90042744
Molecular FormulaC27H22ClF4N3O5S
Molecular Weight612.00 g/mol
Exact Mass611.09
IUPAC Name(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ncccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C(=O)C3(c4ncc(C(F)(F)F)cc4F)CC3)C2)c(Cl)c1
InChIInChI=1S/C27H22ClF4N3O5S/c1-14-18(3-2-8-33-14)15-4-5-22(19(28)9-15)41(39,40)17-11-21(24(36)37)35(13-17)25(38)26(6-7-26)23-20(29)10-16(12-34-23)27(30,31)32/h2-5,8-10,12,17,21H,6-7,11,13H2,1H3,(H,36,37)/t17-,21+/m1/s1
InChIKeyBVFBQLRNNJDTED-UTKZUKDTSA-N
XLogP4.82
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.00
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid (CID 90042744) is (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is Cc1ncccc1-c1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C(=O)C3(c4ncc(C(F)(F)F)cc4F)CC3)C2)c(Cl)c1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BVFBQLRNNJDTED-UTKZUKDTSA-N. The full InChI is InChI=1S/C27H22ClF4N3O5S/c1-14-18(3-2-8-33-14)15-4-5-22(19(28)9-15)41(39,40)17-11-21(24(36)37)35(13-17)25(38)26(6-7-26)23-20(29)10-16(12-34-23)27(30,31)32/h2-5,8-10,12,17,21H,6-7,11,13H2,1H3,(H,36,37)/t17-,21+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 612.00 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90042744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).