3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid

C12H13ClF3N3O2 — CID 166522986

IUPAC3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN1c1cc(C(F)(F)F)c(Cl)nn1
InChIInChI=1S/C12H13ClF3N3O2/c13-11-8(12(14,15)16)6-9(17-18-11)19-5-1-2-7(19)3-4-10(20)21/h6-7H,1-5H2,(H,20,21)/t7-/m1/s1
InChIKeyRKQIBTHFFMWJGC-SSDOTTSWSA-N
MW323.70 g/mol
LogP2.98
Rot. Bonds4

About 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid

3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 166522986) has the molecular formula C12H13ClF3N3O2 and a molecular weight of 323.70 g/mol. Its IUPAC name is 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID166522986
Molecular FormulaC12H13ClF3N3O2
Molecular Weight323.70 g/mol
Exact Mass323.06
IUPAC Name3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN1c1cc(C(F)(F)F)c(Cl)nn1
InChIInChI=1S/C12H13ClF3N3O2/c13-11-8(12(14,15)16)6-9(17-18-11)19-5-1-2-7(19)3-4-10(20)21/h6-7H,1-5H2,(H,20,21)/t7-/m1/s1
InChIKeyRKQIBTHFFMWJGC-SSDOTTSWSA-N
XLogP2.98
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.70
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 175355609
3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 167229589
3-[(2S)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 167228887
3-(1-phenylpyrrolidin-2-yl)propanoic acid
CID 117028652
3-[1-(2-carbamoyl-5-chlorophenyl)piperidin-2-yl]propanoic acid
CID 63081734
3-[1-(5-carbamoyl-2-pyridinyl)piperidin-2-yl]propanoic acid
CID 62217146
3-[1-(6-ethylpyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 62216304
3-[1-(2-methylpyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 62785287
3-[1-(6-propan-2-ylpyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 62216303
3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 136958739
2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]acetic acid
CID 61370313
3-[1-(4-fluorophenyl)piperidin-2-yl]propanoic acid
CID 117028139

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid (CID 166522986) is 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid is O=C(O)CC[C@H]1CCCN1c1cc(C(F)(F)F)c(Cl)nn1.
What is the InChIKey of 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is RKQIBTHFFMWJGC-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClF3N3O2/c13-11-8(12(14,15)16)6-9(17-18-11)19-5-1-2-7(19)3-4-10(20)21/h6-7H,1-5H2,(H,20,21)/t7-/m1/s1.
What are the key properties of 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid?
3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 323.70 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 166522986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).