2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C23H23F3N6O2S — CID 166792576

IUPAC2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(N3CCC(F)(F)CC3)nc2)s1
InChIInChI=1S/C23H23F3N6O2S/c1-13(21(28)34)32(16-5-3-15(24)4-6-16)22-30-20(27)19(35-22)18(33)14-2-7-17(29-12-14)31-10-8-23(25,26)9-11-31/h2-7,12-13H,8-11,27H2,1H3,(H2,28,34)
InChIKeyPSUROJDOEHBQFF-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.74
Rot. Bonds7

About 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792576) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID166792576
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESCC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(N3CCC(F)(F)CC3)nc2)s1
InChIInChI=1S/C23H23F3N6O2S/c1-13(21(28)34)32(16-5-3-15(24)4-6-16)22-30-20(27)19(35-22)18(33)14-2-7-17(29-12-14)31-10-8-23(25,26)9-11-31/h2-7,12-13H,8-11,27H2,1H3,(H2,28,34)
InChIKeyPSUROJDOEHBQFF-UHFFFAOYSA-N
XLogP3.74
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792576) is 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(N3CCC(F)(F)CC3)nc2)s1.
What is the InChIKey of 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is PSUROJDOEHBQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-13(21(28)34)32(16-5-3-15(24)4-6-16)22-30-20(27)19(35-22)18(33)14-2-7-17(29-12-14)31-10-8-23(25,26)9-11-31/h2-7,12-13H,8-11,27H2,1H3,(H2,28,34).
What are the key properties of 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 504.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[4-amino-5-[6-(4,4-difluoropiperidin-1-yl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).