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

C19H15F4N5O2S — CID 166792546

IUPAC(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C19H15F4N5O2S/c1-9(17(25)30)28(12-5-3-11(20)4-6-12)18-27-16(24)15(31-18)14(29)10-2-7-13(26-8-10)19(21,22)23/h2-9H,24H2,1H3,(H2,25,30)/t9-/m0/s1
InChIKeyXCBONNCKWYRONX-VIFPVBQESA-N
MW453.42 g/mol
LogP3.52
Rot. Bonds6

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

(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792546) has the molecular formula C19H15F4N5O2S and a molecular weight of 453.42 g/mol. Its IUPAC name is (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID166792546
Molecular FormulaC19H15F4N5O2S
Molecular Weight453.42 g/mol
Exact Mass453.09
IUPAC Name(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
SMILESC[C@@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C19H15F4N5O2S/c1-9(17(25)30)28(12-5-3-11(20)4-6-12)18-27-16(24)15(31-18)14(29)10-2-7-13(26-8-10)19(21,22)23/h2-9H,24H2,1H3,(H2,25,30)/t9-/m0/s1
InChIKeyXCBONNCKWYRONX-VIFPVBQESA-N
XLogP3.52
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792546) is (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.
What is the SMILES notation for (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is C[C@@H](C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(C(F)(F)F)nc2)s1.
What is the InChIKey of (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is XCBONNCKWYRONX-VIFPVBQESA-N. The full InChI is InChI=1S/C19H15F4N5O2S/c1-9(17(25)30)28(12-5-3-11(20)4-6-12)18-27-16(24)15(31-18)14(29)10-2-7-13(26-8-10)19(21,22)23/h2-9H,24H2,1H3,(H2,25,30)/t9-/m0/s1.
What are the key properties of (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 453.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).