4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one

C22H20ClF3N4O3S — CID 170120256

IUPAC4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(Sc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C22H20ClF3N4O3S/c23-20-18(27-10-14-2-1-9-32-13-14)12-29-30(21(20)31)15-3-8-19(28-11-15)34-17-6-4-16(5-7-17)33-22(24,25)26/h3-8,11-12,14,27H,1-2,9-10,13H2
InChIKeyFOLUWWCRYWMANS-UHFFFAOYSA-N
MW512.94 g/mol
LogP5.17
Rot. Bonds7

About 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one

4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one (PubChem CID 170120256) has the molecular formula C22H20ClF3N4O3S and a molecular weight of 512.94 g/mol. Its IUPAC name is 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one
PubChem CID170120256
Molecular FormulaC22H20ClF3N4O3S
Molecular Weight512.94 g/mol
Exact Mass512.09
IUPAC Name4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(Sc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C22H20ClF3N4O3S/c23-20-18(27-10-14-2-1-9-32-13-14)12-29-30(21(20)31)15-3-8-19(28-11-15)34-17-6-4-16(5-7-17)33-22(24,25)26/h3-8,11-12,14,27H,1-2,9-10,13H2
InChIKeyFOLUWWCRYWMANS-UHFFFAOYSA-N
XLogP5.17
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.94
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one (CID 170120256) is 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one is O=c1c(Cl)c(NCC2CCCOC2)cnn1-c1ccc(Sc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one?
The InChIKey is FOLUWWCRYWMANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3S/c23-20-18(27-10-14-2-1-9-32-13-14)12-29-30(21(20)31)15-3-8-19(28-11-15)34-17-6-4-16(5-7-17)33-22(24,25)26/h3-8,11-12,14,27H,1-2,9-10,13H2.
What are the key properties of 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one?
4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one has a molecular weight of 512.94 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 170120256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).