3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid

C20H23F3N4O3 — CID 171838220

IUPAC3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
SMILESCc1cc(N[C@@H]2CCCN(CCC(=O)O)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C20H23F3N4O3/c1-12-9-17(24-14-3-2-7-27(11-14)8-6-18(29)30)25-26-19(12)15-5-4-13(10-16(15)28)20(21,22)23/h4-5,9-10,14,28H,2-3,6-8,11H2,1H3,(H,24,25)(H,29,30)/t14-/m1/s1
InChIKeyJQMYYQASLBTPAJ-CQSZACIVSA-N
MW424.42 g/mol
LogP3.53
Rot. Bonds6

About 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid

3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid (PubChem CID 171838220) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
PubChem CID171838220
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
SMILESCc1cc(N[C@@H]2CCCN(CCC(=O)O)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C20H23F3N4O3/c1-12-9-17(24-14-3-2-7-27(11-14)8-6-18(29)30)25-26-19(12)15-5-4-13(10-16(15)28)20(21,22)23/h4-5,9-10,14,28H,2-3,6-8,11H2,1H3,(H,24,25)(H,29,30)/t14-/m1/s1
InChIKeyJQMYYQASLBTPAJ-CQSZACIVSA-N
XLogP3.53
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid (CID 171838220) is 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid is Cc1cc(N[C@@H]2CCCN(CCC(=O)O)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid?
The InChIKey is JQMYYQASLBTPAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-12-9-17(24-14-3-2-7-27(11-14)8-6-18(29)30)25-26-19(12)15-5-4-13(10-16(15)28)20(21,22)23/h4-5,9-10,14,28H,2-3,6-8,11H2,1H3,(H,24,25)(H,29,30)/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid?
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid has a molecular weight of 424.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 171838220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).