4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one

C19H16ClF4N5O4S — CID 168963241

IUPAC4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1cnc(Oc2ccc(OC(F)(F)F)cn2)s1
InChIInChI=1S/C19H16ClF4N5O4S/c20-15-12(27-9-18(21)4-1-5-31-10-18)7-28-29(16(15)30)14-8-26-17(34-14)32-13-3-2-11(6-25-13)33-19(22,23)24/h2-3,6-8,27H,1,4-5,9-10H2/t18-/m0/s1
InChIKeyZVVRQIJPKNFRQL-SFHVURJKSA-N
MW521.88 g/mol
LogP4.36
Rot. Bonds7

About 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one (PubChem CID 168963241) has the molecular formula C19H16ClF4N5O4S and a molecular weight of 521.88 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one
PubChem CID168963241
Molecular FormulaC19H16ClF4N5O4S
Molecular Weight521.88 g/mol
Exact Mass521.05
IUPAC Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1cnc(Oc2ccc(OC(F)(F)F)cn2)s1
InChIInChI=1S/C19H16ClF4N5O4S/c20-15-12(27-9-18(21)4-1-5-31-10-18)7-28-29(16(15)30)14-8-26-17(34-14)32-13-3-2-11(6-25-13)33-19(22,23)24/h2-3,6-8,27H,1,4-5,9-10H2/t18-/m0/s1
InChIKeyZVVRQIJPKNFRQL-SFHVURJKSA-N
XLogP4.36
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.88
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one
CID 168963634
4-Chloro-5-(oxan-3-ylmethylamino)-2-[6-[4-(trifluoromethoxy)phenyl]sulfanyl-3-pyridinyl]pyridazin-3-one
CID 170120256

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one (CID 168963241) is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one is O=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1cnc(Oc2ccc(OC(F)(F)F)cn2)s1.
What is the InChIKey of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one?
The InChIKey is ZVVRQIJPKNFRQL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16ClF4N5O4S/c20-15-12(27-9-18(21)4-1-5-31-10-18)7-28-29(16(15)30)14-8-26-17(34-14)32-13-3-2-11(6-25-13)33-19(22,23)24/h2-3,6-8,27H,1,4-5,9-10H2/t18-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one?
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one has a molecular weight of 521.88 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-thiazol-5-yl]pyridazin-3-one is sourced from PubChem (CID 168963241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).