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

C19H14ClF3N4O3 — CID 177060756

IUPAC3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
SMILESO=C(O)CCc1ccc(-n2ccnc(Nc3ccc(C(F)(F)F)cc3Cl)c2=O)nc1
InChIInChI=1S/C19H14ClF3N4O3/c20-13-9-12(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)
InChIKeyROPUVWHXIGNEFS-UHFFFAOYSA-N
MW438.79 g/mol
LogP4.06
Rot. Bonds6

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

3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid (PubChem CID 177060756) has the molecular formula C19H14ClF3N4O3 and a molecular weight of 438.79 g/mol. Its IUPAC name is 3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
PubChem CID177060756
Molecular FormulaC19H14ClF3N4O3
Molecular Weight438.79 g/mol
Exact Mass438.07
IUPAC Name3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid
SMILESO=C(O)CCc1ccc(-n2ccnc(Nc3ccc(C(F)(F)F)cc3Cl)c2=O)nc1
InChIInChI=1S/C19H14ClF3N4O3/c20-13-9-12(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)
InChIKeyROPUVWHXIGNEFS-UHFFFAOYSA-N
XLogP4.06
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid (CID 177060756) is 3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid is O=C(O)CCc1ccc(-n2ccnc(Nc3ccc(C(F)(F)F)cc3Cl)c2=O)nc1.
What is the InChIKey of 3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid?
The InChIKey is ROPUVWHXIGNEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O3/c20-13-9-12(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-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid?
3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid has a molecular weight of 438.79 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[2-chloro-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 177060756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).