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

C19H13ClF4N4O3S — CID 44564570

IUPAC(2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid
SMILESC[C@@H](Nc1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C19H13ClF4N4O3S/c1-8(17(30)31)26-15-12(20)5-9(6-25-15)16(29)28-18-27-13(7-32-18)10-3-2-4-11(14(10)21)19(22,23)24/h2-8H,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t8-/m1/s1
InChIKeyCKUZRSZSEGTVJO-MRVPVSSYSA-N
MW488.85 g/mol
LogP5.15
Rot. Bonds6

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

(2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 44564570) has the molecular formula C19H13ClF4N4O3S and a molecular weight of 488.85 g/mol. Its IUPAC name is (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid
PubChem CID44564570
Molecular FormulaC19H13ClF4N4O3S
Molecular Weight488.85 g/mol
Exact Mass488.03
IUPAC Name(2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid
SMILESC[C@@H](Nc1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)C(=O)O
InChIInChI=1S/C19H13ClF4N4O3S/c1-8(17(30)31)26-15-12(20)5-9(6-25-15)16(29)28-18-27-13(7-32-18)10-3-2-4-11(14(10)21)19(22,23)24/h2-8H,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t8-/m1/s1
InChIKeyCKUZRSZSEGTVJO-MRVPVSSYSA-N
XLogP5.15
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid (CID 44564570) is (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid is C[C@@H](Nc1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is CKUZRSZSEGTVJO-MRVPVSSYSA-N. The full InChI is InChI=1S/C19H13ClF4N4O3S/c1-8(17(30)31)26-15-12(20)5-9(6-25-15)16(29)28-18-27-13(7-32-18)10-3-2-4-11(14(10)21)19(22,23)24/h2-8H,1H3,(H,25,26)(H,30,31)(H,27,28,29)/t8-/m1/s1.
What are the key properties of (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid?
(2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 488.85 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 44564570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).