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

C20H17ClF4N4O4S — CID 168963634

IUPAC4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1cnc(Oc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C20H17ClF4N4O4S/c21-16-14(27-10-19(22)6-1-7-31-11-19)8-28-29(17(16)30)15-9-26-18(34-15)32-12-2-4-13(5-3-12)33-20(23,24)25/h2-5,8-9,27H,1,6-7,10-11H2/t19-/m0/s1
InChIKeyDHOCPKQXCANMIE-IBGZPJMESA-N
MW520.89 g/mol
LogP4.96
Rot. Bonds7

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

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one (PubChem CID 168963634) has the molecular formula C20H17ClF4N4O4S and a molecular weight of 520.89 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one
PubChem CID168963634
Molecular FormulaC20H17ClF4N4O4S
Molecular Weight520.89 g/mol
Exact Mass520.06
IUPAC Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(NC[C@@]2(F)CCCOC2)cnn1-c1cnc(Oc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C20H17ClF4N4O4S/c21-16-14(27-10-19(22)6-1-7-31-11-19)8-28-29(17(16)30)15-9-26-18(34-15)32-12-2-4-13(5-3-12)33-20(23,24)25/h2-5,8-9,27H,1,6-7,10-11H2/t19-/m0/s1
InChIKeyDHOCPKQXCANMIE-IBGZPJMESA-N
XLogP4.96
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.89
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one (CID 168963634) is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-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-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-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)cc2)s1.
What is the InChIKey of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one?
The InChIKey is DHOCPKQXCANMIE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClF4N4O4S/c21-16-14(27-10-19(22)6-1-7-31-11-19)8-28-29(17(16)30)15-9-26-18(34-15)32-12-2-4-13(5-3-12)33-20(23,24)25/h2-5,8-9,27H,1,6-7,10-11H2/t19-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one?
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one has a molecular weight of 520.89 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-[2-[4-(trifluoromethoxy)phenoxy]-1,3-thiazol-5-yl]pyridazin-3-one is sourced from PubChem (CID 168963634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).