3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid

C18H14F3N5O2 — CID 72709144

IUPAC3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)15-8-9-22-17(24-15)23-13-3-1-2-11(10-13)14-6-4-12(25-26-14)5-7-16(27)28/h1-4,6,8-10H,5,7H2,(H,27,28)(H,22,23,24)
InChIKeyBBJQRNRHPMAILN-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.71
Rot. Bonds6

About 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid

3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid (PubChem CID 72709144) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid
PubChem CID72709144
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)15-8-9-22-17(24-15)23-13-3-1-2-11(10-13)14-6-4-12(25-26-14)5-7-16(27)28/h1-4,6,8-10H,5,7H2,(H,27,28)(H,22,23,24)
InChIKeyBBJQRNRHPMAILN-UHFFFAOYSA-N
XLogP3.71
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid (CID 72709144) is 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid is O=C(O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)nn1.
What is the InChIKey of 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid?
The InChIKey is BBJQRNRHPMAILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c19-18(20,21)15-8-9-22-17(24-15)23-13-3-1-2-11(10-13)14-6-4-12(25-26-14)5-7-16(27)28/h1-4,6,8-10H,5,7H2,(H,27,28)(H,22,23,24).
What are the key properties of 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid?
3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid has a molecular weight of 389.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 72709144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).