(4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid

C22H17ClF4N4O3S — CID 44565187

IUPAC(4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@H]1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1C(=O)O
InChIInChI=1S/C22H17ClF4N4O3S/c1-10-7-31(8-13(10)20(33)34)18-15(23)5-11(6-28-18)19(32)30-21-29-16(9-35-21)12-3-2-4-14(17(12)24)22(25,26)27/h2-6,9-10,13H,7-8H2,1H3,(H,33,34)(H,29,30,32)/t10-,13?/m0/s1
InChIKeyNEJSXHIFKDWEBQ-NKUHCKNESA-N
MW528.92 g/mol
LogP5.43
Rot. Bonds5

About (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid

(4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 44565187) has the molecular formula C22H17ClF4N4O3S and a molecular weight of 528.92 g/mol. Its IUPAC name is (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID44565187
Molecular FormulaC22H17ClF4N4O3S
Molecular Weight528.92 g/mol
Exact Mass528.06
IUPAC Name(4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@H]1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1C(=O)O
InChIInChI=1S/C22H17ClF4N4O3S/c1-10-7-31(8-13(10)20(33)34)18-15(23)5-11(6-28-18)19(32)30-21-29-16(9-35-21)12-3-2-4-14(17(12)24)22(25,26)27/h2-6,9-10,13H,7-8H2,1H3,(H,33,34)(H,29,30,32)/t10-,13?/m0/s1
InChIKeyNEJSXHIFKDWEBQ-NKUHCKNESA-N
XLogP5.43
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.92
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid (CID 44565187) is (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@H]1CN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1C(=O)O.
What is the InChIKey of (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NEJSXHIFKDWEBQ-NKUHCKNESA-N. The full InChI is InChI=1S/C22H17ClF4N4O3S/c1-10-7-31(8-13(10)20(33)34)18-15(23)5-11(6-28-18)19(32)30-21-29-16(9-35-21)12-3-2-4-14(17(12)24)22(25,26)27/h2-6,9-10,13H,7-8H2,1H3,(H,33,34)(H,29,30,32)/t10-,13?/m0/s1.
What are the key properties of (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid?
(4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 528.92 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44565187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).