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

C23H23F4N5O4S — CID 44564769

IUPAC2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESNCCO.O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1
InChIInChI=1S/C21H16F4N4O3S.C2H7NO/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;3-1-2-4/h1-5,8,10,12H,6-7,9H2,(H,31,32)(H,27,28,30);4H,1-3H2
InChIKeyATYWXFPJKBGIJQ-UHFFFAOYSA-N
MW541.53 g/mol
LogP3.46
Rot. Bonds6

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

2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 44564769) has the molecular formula C23H23F4N5O4S and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID44564769
Molecular FormulaC23H23F4N5O4S
Molecular Weight541.53 g/mol
Exact Mass541.14
IUPAC Name2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESNCCO.O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1
InChIInChI=1S/C21H16F4N4O3S.C2H7NO/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;3-1-2-4/h1-5,8,10,12H,6-7,9H2,(H,31,32)(H,27,28,30);4H,1-3H2
InChIKeyATYWXFPJKBGIJQ-UHFFFAOYSA-N
XLogP3.46
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 44564769) is 2-aminoethanol;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 2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is NCCO.O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(N2CCC(C(=O)O)C2)nc1.
What is the InChIKey of 2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ATYWXFPJKBGIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3S.C2H7NO/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;3-1-2-4/h1-5,8,10,12H,6-7,9H2,(H,31,32)(H,27,28,30);4H,1-3H2.
What are the key properties of 2-aminoethanol;1-[5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
2-aminoethanol;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 541.53 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;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 44564769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).