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

C19H14F5N5O2S — CID 166792679

IUPAC(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
SMILESC[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)c1nc(N)c(C(=O)c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C19H14F5N5O2S/c1-8(17(26)31)29(10-3-4-11(20)12(21)6-10)18-28-16(25)15(32-18)14(30)9-2-5-13(27-7-9)19(22,23)24/h2-8H,25H2,1H3,(H2,26,31)/t8-/m0/s1
InChIKeyCBUQYHJELJLGFB-QMMMGPOBSA-N
MW471.41 g/mol
LogP3.66
Rot. Bonds6

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

(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide (PubChem CID 166792679) has the molecular formula C19H14F5N5O2S and a molecular weight of 471.41 g/mol. Its IUPAC name is (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide.

Molecular Properties

Compound Name(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
PubChem CID166792679
Molecular FormulaC19H14F5N5O2S
Molecular Weight471.41 g/mol
Exact Mass471.08
IUPAC Name(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide
SMILESC[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)c1nc(N)c(C(=O)c2ccc(C(F)(F)F)nc2)s1
InChIInChI=1S/C19H14F5N5O2S/c1-8(17(26)31)29(10-3-4-11(20)12(21)6-10)18-28-16(25)15(32-18)14(30)9-2-5-13(27-7-9)19(22,23)24/h2-8H,25H2,1H3,(H2,26,31)/t8-/m0/s1
InChIKeyCBUQYHJELJLGFB-QMMMGPOBSA-N
XLogP3.66
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.66
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]-3,4-difluoroanilino)propanamide?
The IUPAC name of (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide (CID 166792679) is (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide.
What is the SMILES notation for (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide?
The canonical SMILES for (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide is C[C@@H](C(N)=O)N(c1ccc(F)c(F)c1)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]-3,4-difluoroanilino)propanamide?
The InChIKey is CBUQYHJELJLGFB-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H14F5N5O2S/c1-8(17(26)31)29(10-3-4-11(20)12(21)6-10)18-28-16(25)15(32-18)14(30)9-2-5-13(27-7-9)19(22,23)24/h2-8H,25H2,1H3,(H2,26,31)/t8-/m0/s1.
What are the key properties of (2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide?
(2S)-2-(N-[4-amino-5-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3-thiazol-2-yl]-3,4-difluoroanilino)propanamide has a molecular weight of 471.41 g/mol, XLogP of 3.66, 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]-3,4-difluoroanilino)propanamide is sourced from PubChem (CID 166792679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).