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

C24H24F4N6O2S — CID 166792642

IUPAC2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-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(C(F)(F)F)CC3)nc2)s1
InChIInChI=1S/C24H24F4N6O2S/c1-13(22(30)36)34(17-5-3-16(25)4-6-17)23-32-21(29)20(37-23)19(35)14-2-7-18(31-12-14)33-10-8-15(9-11-33)24(26,27)28/h2-7,12-13,15H,8-11,29H2,1H3,(H2,30,36)
InChIKeyOFMKKGGLWMGCRM-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.28
Rot. Bonds7

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

2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792642) has the molecular formula C24H24F4N6O2S and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

Compound Name2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
PubChem CID166792642
Molecular FormulaC24H24F4N6O2S
Molecular Weight536.56 g/mol
Exact Mass536.16
IUPAC Name2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-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(C(F)(F)F)CC3)nc2)s1
InChIInChI=1S/C24H24F4N6O2S/c1-13(22(30)36)34(17-5-3-16(25)4-6-17)23-32-21(29)20(37-23)19(35)14-2-7-18(31-12-14)33-10-8-15(9-11-33)24(26,27)28/h2-7,12-13,15H,8-11,29H2,1H3,(H2,30,36)
InChIKeyOFMKKGGLWMGCRM-UHFFFAOYSA-N
XLogP4.28
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.28
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-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The IUPAC name of 2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792642) is 2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-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-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The canonical SMILES for 2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-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(C(F)(F)F)CC3)nc2)s1.
What is the InChIKey of 2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
The InChIKey is OFMKKGGLWMGCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O2S/c1-13(22(30)36)34(17-5-3-16(25)4-6-17)23-32-21(29)20(37-23)19(35)14-2-7-18(31-12-14)33-10-8-15(9-11-33)24(26,27)28/h2-7,12-13,15H,8-11,29H2,1H3,(H2,30,36).
What are the key properties of 2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?
2-(N-[4-amino-5-[6-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 536.56 g/mol, XLogP of 4.28, 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-(trifluoromethyl)piperidin-1-yl]pyridine-3-carbonyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).