3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine

C27H31F3N6O4 — CID 56963571

IUPAC3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)c(C(F)(F)F)nn1
InChIInChI=1S/C27H31F3N6O4/c1-37-23-15-18(35-7-11-39-12-8-35)3-5-20(23)31-22-17-25(33-34-26(22)27(28,29)30)32-21-6-4-19(16-24(21)38-2)36-9-13-40-14-10-36/h3-6,15-17H,7-14H2,1-2H3,(H2,31,32,33)
InChIKeyXASKWZJBOSQHDZ-UHFFFAOYSA-N
MW560.58 g/mol
LogP4.67
Rot. Bonds8

About 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine

3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine (PubChem CID 56963571) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine.

Molecular Properties

Compound Name3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine
PubChem CID56963571
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC Name3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)c(C(F)(F)F)nn1
InChIInChI=1S/C27H31F3N6O4/c1-37-23-15-18(35-7-11-39-12-8-35)3-5-20(23)31-22-17-25(33-34-26(22)27(28,29)30)32-21-6-4-19(16-24(21)38-2)36-9-13-40-14-10-36/h3-6,15-17H,7-14H2,1-2H3,(H2,31,32,33)
InChIKeyXASKWZJBOSQHDZ-UHFFFAOYSA-N
XLogP4.67
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine?
The IUPAC name of 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine (CID 56963571) is 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine.
What is the SMILES notation for 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine?
The canonical SMILES for 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine is COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)c(C(F)(F)F)nn1.
What is the InChIKey of 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine?
The InChIKey is XASKWZJBOSQHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-37-23-15-18(35-7-11-39-12-8-35)3-5-20(23)31-22-17-25(33-34-26(22)27(28,29)30)32-21-6-4-19(16-24(21)38-2)36-9-13-40-14-10-36/h3-6,15-17H,7-14H2,1-2H3,(H2,31,32,33).
What are the key properties of 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine?
3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine has a molecular weight of 560.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,5-N-bis(2-methoxy-4-morpholin-4-ylphenyl)-6-(trifluoromethyl)pyridazine-3,5-diamine is sourced from PubChem (CID 56963571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).