5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one

C18H19BrCl2N4O3 — CID 164761669

IUPAC5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CC[C@@H](Oc3cc(Br)c(Cl)cn3)C2)cnn1C1CCCCO1
InChIInChI=1S/C18H19BrCl2N4O3/c19-12-7-15(22-8-13(12)20)28-11-4-5-24(10-11)14-9-23-25(18(26)17(14)21)16-3-1-2-6-27-16/h7-9,11,16H,1-6,10H2/t11-,16?/m1/s1
InChIKeyGYFBLGNTFQNSPJ-ZVDHGWRTSA-N
MW490.19 g/mol
LogP4.06
Rot. Bonds4

About 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one

5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 164761669) has the molecular formula C18H19BrCl2N4O3 and a molecular weight of 490.19 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one
PubChem CID164761669
Molecular FormulaC18H19BrCl2N4O3
Molecular Weight490.19 g/mol
Exact Mass488.00
IUPAC Name5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CC[C@@H](Oc3cc(Br)c(Cl)cn3)C2)cnn1C1CCCCO1
InChIInChI=1S/C18H19BrCl2N4O3/c19-12-7-15(22-8-13(12)20)28-11-4-5-24(10-11)14-9-23-25(18(26)17(14)21)16-3-1-2-6-27-16/h7-9,11,16H,1-6,10H2/t11-,16?/m1/s1
InChIKeyGYFBLGNTFQNSPJ-ZVDHGWRTSA-N
XLogP4.06
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.19
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one (CID 164761669) is 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one is O=c1c(Cl)c(N2CC[C@@H](Oc3cc(Br)c(Cl)cn3)C2)cnn1C1CCCCO1.
What is the InChIKey of 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is GYFBLGNTFQNSPJ-ZVDHGWRTSA-N. The full InChI is InChI=1S/C18H19BrCl2N4O3/c19-12-7-15(22-8-13(12)20)28-11-4-5-24(10-11)14-9-23-25(18(26)17(14)21)16-3-1-2-6-27-16/h7-9,11,16H,1-6,10H2/t11-,16?/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one?
5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 490.19 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-bromo-5-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-chloro-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 164761669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).