4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

C20H19FN4O4S — CID 71137219

IUPAC4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(CN1CCOCC1)Nc1cc(-c2nc(-c3c[nH]c(C(=O)O)c3)cs2)ccc1F
InChIInChI=1S/C20H19FN4O4S/c21-14-2-1-12(7-15(14)23-18(26)10-25-3-5-29-6-4-25)19-24-17(11-30-19)13-8-16(20(27)28)22-9-13/h1-2,7-9,11,22H,3-6,10H2,(H,23,26)(H,27,28)
InChIKeyGXBYSONSKQGGPB-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.91
Rot. Bonds6

About 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid

4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (PubChem CID 71137219) has the molecular formula C20H19FN4O4S and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
PubChem CID71137219
Molecular FormulaC20H19FN4O4S
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(CN1CCOCC1)Nc1cc(-c2nc(-c3c[nH]c(C(=O)O)c3)cs2)ccc1F
InChIInChI=1S/C20H19FN4O4S/c21-14-2-1-12(7-15(14)23-18(26)10-25-3-5-29-6-4-25)19-24-17(11-30-19)13-8-16(20(27)28)22-9-13/h1-2,7-9,11,22H,3-6,10H2,(H,23,26)(H,27,28)
InChIKeyGXBYSONSKQGGPB-UHFFFAOYSA-N
XLogP2.91
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid (CID 71137219) is 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is O=C(CN1CCOCC1)Nc1cc(-c2nc(-c3c[nH]c(C(=O)O)c3)cs2)ccc1F.
What is the InChIKey of 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is GXBYSONSKQGGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4S/c21-14-2-1-12(7-15(14)23-18(26)10-25-3-5-29-6-4-25)19-24-17(11-30-19)13-8-16(20(27)28)22-9-13/h1-2,7-9,11,22H,3-6,10H2,(H,23,26)(H,27,28).
What are the key properties of 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid?
4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 71137219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).