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

C21H16F4N4O3S — CID 15950335

IUPAC1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1
InChIInChI=1S/C21H16F4N4O3S/c22-17-13(2-1-3-14(17)21(23,24)25)15-10-33-20(27-15)28-18(30)11-4-5-16(26-8-11)29-7-6-12(9-29)19(31)32/h1-5,8,10,12H,6-7,9H2,(H,31,32)(H,27,28,30)
InChIKeyQHDHUEIPKWBLKG-UHFFFAOYSA-N
MW480.44 g/mol
LogP4.53
Rot. Bonds5

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

1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 15950335) has the molecular formula C21H16F4N4O3S and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID15950335
Molecular FormulaC21H16F4N4O3S
Molecular Weight480.44 g/mol
Exact Mass480.09
IUPAC Name1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1
InChIInChI=1S/C21H16F4N4O3S/c22-17-13(2-1-3-14(17)21(23,24)25)15-10-33-20(27-15)28-18(30)11-4-5-16(26-8-11)29-7-6-12(9-29)19(31)32/h1-5,8,10,12H,6-7,9H2,(H,31,32)(H,27,28,30)
InChIKeyQHDHUEIPKWBLKG-UHFFFAOYSA-N
XLogP4.53
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 15950335) is 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1.
What is the InChIKey of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QHDHUEIPKWBLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3S/c22-17-13(2-1-3-14(17)21(23,24)25)15-10-33-20(27-15)28-18(30)11-4-5-16(26-8-11)29-7-6-12(9-29)19(31)32/h1-5,8,10,12H,6-7,9H2,(H,31,32)(H,27,28,30).
What are the key properties of 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 480.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 15950335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).