3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid

C19H14F4N4O4 — CID 177060408

IUPAC3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
SMILESO=C(O)CCc1ccc(-n2ccnc(Nc3ccc(OC(F)(F)F)cc3F)c2=O)nc1
InChIInChI=1S/C19H14F4N4O4/c20-13-9-12(31-19(21,22)23)3-4-14(13)26-17-18(30)27(8-7-24-17)15-5-1-11(10-25-15)2-6-16(28)29/h1,3-5,7-10H,2,6H2,(H,24,26)(H,28,29)
InChIKeyMBOJYFSWOJALEQ-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.43
Rot. Bonds7

About 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid

3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid (PubChem CID 177060408) has the molecular formula C19H14F4N4O4 and a molecular weight of 438.34 g/mol. Its IUPAC name is 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
PubChem CID177060408
Molecular FormulaC19H14F4N4O4
Molecular Weight438.34 g/mol
Exact Mass438.10
IUPAC Name3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
SMILESO=C(O)CCc1ccc(-n2ccnc(Nc3ccc(OC(F)(F)F)cc3F)c2=O)nc1
InChIInChI=1S/C19H14F4N4O4/c20-13-9-12(31-19(21,22)23)3-4-14(13)26-17-18(30)27(8-7-24-17)15-5-1-11(10-25-15)2-6-16(28)29/h1,3-5,7-10H,2,6H2,(H,24,26)(H,28,29)
InChIKeyMBOJYFSWOJALEQ-UHFFFAOYSA-N
XLogP3.43
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
CID 177060684
3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
CID 177060756
3-[6-[3-[2-fluoro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]pyridazin-3-yl]propanoic acid
CID 177060478
N,N'-diamino-3-[4-[3-(4-bromo-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060477
3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
CID 177060378
N,N'-diamino-3-[4-[3-(4-cyclopropyl-2-fluoroanilino)-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060404
N,N'-diamino-3-[4-[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)anilino]-2-oxopyrazin-1-yl]phenyl]propanimidamide
CID 177060546
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
3-[4-(trifluoromethoxy)phenyl]propanenitrile;3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 162216346
6-[[4-(trifluoromethoxy)phenyl]methylamino]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 139429688
3-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propanoic acid
CID 134621121
3-[2-[4-(trifluoromethoxy)anilino]-3-(3,3,5-trimethylcyclohexyl)imidazo[4,5-b]pyridin-6-yl]propanoic acid
CID 162611262

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid (CID 177060408) is 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid is O=C(O)CCc1ccc(-n2ccnc(Nc3ccc(OC(F)(F)F)cc3F)c2=O)nc1.
What is the InChIKey of 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid?
The InChIKey is MBOJYFSWOJALEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O4/c20-13-9-12(31-19(21,22)23)3-4-14(13)26-17-18(30)27(8-7-24-17)15-5-1-11(10-25-15)2-6-16(28)29/h1,3-5,7-10H,2,6H2,(H,24,26)(H,28,29).
What are the key properties of 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid?
3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid has a molecular weight of 438.34 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[2-fluoro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 177060408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).