4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one

C25H26ClFN4O3 — CID 170107524

IUPAC4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
SMILESCc1ccc(C2CC2)c(Oc2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cn2)c1
InChIInChI=1S/C25H26ClFN4O3/c1-16-3-7-19(17-4-5-17)21(11-16)34-22-8-6-18(12-28-22)31-24(32)23(26)20(13-30-31)29-14-25(27)9-2-10-33-15-25/h3,6-8,11-13,17,29H,2,4-5,9-10,14-15H2,1H3/t25-/m0/s1
InChIKeyKJNOCNBQQOABRP-VWLOTQADSA-N
MW484.96 g/mol
LogP5.19
Rot. Bonds7

About 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 170107524) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
PubChem CID170107524
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one
SMILESCc1ccc(C2CC2)c(Oc2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cn2)c1
InChIInChI=1S/C25H26ClFN4O3/c1-16-3-7-19(17-4-5-17)21(11-16)34-22-8-6-18(12-28-22)31-24(32)23(26)20(13-30-31)29-14-25(27)9-2-10-33-15-25/h3,6-8,11-13,17,29H,2,4-5,9-10,14-15H2,1H3/t25-/m0/s1
InChIKeyKJNOCNBQQOABRP-VWLOTQADSA-N
XLogP5.19
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one (CID 170107524) is 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one is Cc1ccc(C2CC2)c(Oc2ccc(-n3ncc(NC[C@@]4(F)CCCOC4)c(Cl)c3=O)cn2)c1.
What is the InChIKey of 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is KJNOCNBQQOABRP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-16-3-7-19(17-4-5-17)21(11-16)34-22-8-6-18(12-28-22)31-24(32)23(26)20(13-30-31)29-14-25(27)9-2-10-33-15-25/h3,6-8,11-13,17,29H,2,4-5,9-10,14-15H2,1H3/t25-/m0/s1.
What are the key properties of 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 484.96 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[6-(2-cyclopropyl-5-methylphenoxy)-3-pyridinyl]-5-[[(3S)-3-fluorooxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 170107524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).