2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol

C21H18Cl2FN3O — CID 137290828

IUPAC2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol
SMILESNC1CCN(c2cc(-c3c(Cl)cccc3Cl)cc(-c3cc(F)ccc3O)n2)C1
InChIInChI=1S/C21H18Cl2FN3O/c22-16-2-1-3-17(23)21(16)12-8-18(15-10-13(24)4-5-19(15)28)26-20(9-12)27-7-6-14(25)11-27/h1-5,8-10,14,28H,6-7,11,25H2
InChIKeyXNJKWDIPPGPYRT-UHFFFAOYSA-N
MW418.30 g/mol
LogP5.10
Rot. Bonds3

About 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol

2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol (PubChem CID 137290828) has the molecular formula C21H18Cl2FN3O and a molecular weight of 418.30 g/mol. Its IUPAC name is 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol
PubChem CID137290828
Molecular FormulaC21H18Cl2FN3O
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Name2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol
SMILESNC1CCN(c2cc(-c3c(Cl)cccc3Cl)cc(-c3cc(F)ccc3O)n2)C1
InChIInChI=1S/C21H18Cl2FN3O/c22-16-2-1-3-17(23)21(16)12-8-18(15-10-13(24)4-5-19(15)28)26-20(9-12)27-7-6-14(25)11-27/h1-5,8-10,14,28H,6-7,11,25H2
InChIKeyXNJKWDIPPGPYRT-UHFFFAOYSA-N
XLogP5.10
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol?
The IUPAC name of 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol (CID 137290828) is 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol.
What is the SMILES notation for 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol?
The canonical SMILES for 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol is NC1CCN(c2cc(-c3c(Cl)cccc3Cl)cc(-c3cc(F)ccc3O)n2)C1.
What is the InChIKey of 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol?
The InChIKey is XNJKWDIPPGPYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O/c22-16-2-1-3-17(23)21(16)12-8-18(15-10-13(24)4-5-19(15)28)26-20(9-12)27-7-6-14(25)11-27/h1-5,8-10,14,28H,6-7,11,25H2.
What are the key properties of 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol?
2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol has a molecular weight of 418.30 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-aminopyrrolidin-1-yl)-4-(2,6-dichlorophenyl)-2-pyridinyl]-4-fluorophenol is sourced from PubChem (CID 137290828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).