(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid

C26H21ClF2N2O3S — CID 118468893

IUPAC(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Sc2cc(-c3ccccc3)ccc2F)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C26H21ClF2N2O3S/c27-17-11-20(29)23(30-13-17)26(8-9-26)25(34)31-14-18(12-21(31)24(32)33)35-22-10-16(6-7-19(22)28)15-4-2-1-3-5-15/h1-7,10-11,13,18,21H,8-9,12,14H2,(H,32,33)/t18-,21+/m1/s1
InChIKeyKLVOANBKEZKXFU-NQIIRXRSSA-N
MW514.98 g/mol
LogP5.56
Rot. Bonds6

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

(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid (PubChem CID 118468893) has the molecular formula C26H21ClF2N2O3S and a molecular weight of 514.98 g/mol. Its IUPAC name is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid
PubChem CID118468893
Molecular FormulaC26H21ClF2N2O3S
Molecular Weight514.98 g/mol
Exact Mass514.09
IUPAC Name(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Sc2cc(-c3ccccc3)ccc2F)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1
InChIInChI=1S/C26H21ClF2N2O3S/c27-17-11-20(29)23(30-13-17)26(8-9-26)25(34)31-14-18(12-21(31)24(32)33)35-22-10-16(6-7-19(22)28)15-4-2-1-3-5-15/h1-7,10-11,13,18,21H,8-9,12,14H2,(H,32,33)/t18-,21+/m1/s1
InChIKeyKLVOANBKEZKXFU-NQIIRXRSSA-N
XLogP5.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid (CID 118468893) is (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](Sc2cc(-c3ccccc3)ccc2F)CN1C(=O)C1(c2ncc(Cl)cc2F)CC1.
What is the InChIKey of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid?
The InChIKey is KLVOANBKEZKXFU-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H21ClF2N2O3S/c27-17-11-20(29)23(30-13-17)26(8-9-26)25(34)31-14-18(12-21(31)24(32)33)35-22-10-16(6-7-19(22)28)15-4-2-1-3-5-15/h1-7,10-11,13,18,21H,8-9,12,14H2,(H,32,33)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid has a molecular weight of 514.98 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-4-(2-fluoro-5-phenylphenyl)sulfanylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118468893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).