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

C19H20F3N3O3 — CID 167229589

IUPAC3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN1c1cc(C(F)(F)F)c(OCc2ccccc2)nn1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)15-11-16(25-10-4-7-14(25)8-9-17(26)27)23-24-18(15)28-12-13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,26,27)/t14-/m1/s1
InChIKeyCCPQGIRIXOQHSQ-CQSZACIVSA-N
MW395.38 g/mol
LogP3.91
Rot. Bonds7

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

3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 167229589) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID167229589
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN1c1cc(C(F)(F)F)c(OCc2ccccc2)nn1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)15-11-16(25-10-4-7-14(25)8-9-17(26)27)23-24-18(15)28-12-13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,26,27)/t14-/m1/s1
InChIKeyCCPQGIRIXOQHSQ-CQSZACIVSA-N
XLogP3.91
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 167228887
3-[(2R)-1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 166522986
3-[1-[6-chloro-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 175355609
ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate
CID 167229551
3-(1-phenylpyrrolidin-2-yl)propanoic acid
CID 117028652
3-[[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]amino]propanoic acid
CID 174238704
2-[1-(6-phenylmethoxy-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 168942281
3-[1-(2-methylpyrimidin-4-yl)piperidin-2-yl]propanoic acid
CID 62785287
2-[1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348447
ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate
CID 167229079
3-[1-(5-carbamoyl-2-pyridinyl)piperidin-2-yl]propanoic acid
CID 62217146
3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid
CID 123719311

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid (CID 167229589) is 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid is O=C(O)CC[C@H]1CCCN1c1cc(C(F)(F)F)c(OCc2ccccc2)nn1.
What is the InChIKey of 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is CCPQGIRIXOQHSQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-19(21,22)15-11-16(25-10-4-7-14(25)8-9-17(26)27)23-24-18(15)28-12-13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,26,27)/t14-/m1/s1.
What are the key properties of 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid?
3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 395.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 167229589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).