6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine

C19H21ClF3N3O3 — CID 88874080

IUPAC6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine
SMILESCOc1nnc(Cl)c(C)c1NC[C@H]1CCC[C@@H](c2ccc(OC(F)(F)F)cc2)O1
InChIInChI=1S/C19H21ClF3N3O3/c1-11-16(18(27-2)26-25-17(11)20)24-10-14-4-3-5-15(28-14)12-6-8-13(9-7-12)29-19(21,22)23/h6-9,14-15H,3-5,10H2,1-2H3,(H,24,25)/t14-,15+/m1/s1
InChIKeyXOGIQKSICCXNOE-CABCVRRESA-N
MW431.84 g/mol
LogP5.07
Rot. Bonds6

About 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine

6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine (PubChem CID 88874080) has the molecular formula C19H21ClF3N3O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine.

Molecular Properties

Compound Name6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine
PubChem CID88874080
Molecular FormulaC19H21ClF3N3O3
Molecular Weight431.84 g/mol
Exact Mass431.12
IUPAC Name6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine
SMILESCOc1nnc(Cl)c(C)c1NC[C@H]1CCC[C@@H](c2ccc(OC(F)(F)F)cc2)O1
InChIInChI=1S/C19H21ClF3N3O3/c1-11-16(18(27-2)26-25-17(11)20)24-10-14-4-3-5-15(28-14)12-6-8-13(9-7-12)29-19(21,22)23/h6-9,14-15H,3-5,10H2,1-2H3,(H,24,25)/t14-,15+/m1/s1
InChIKeyXOGIQKSICCXNOE-CABCVRRESA-N
XLogP5.07
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine?
The IUPAC name of 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine (CID 88874080) is 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine.
What is the SMILES notation for 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine?
The canonical SMILES for 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine is COc1nnc(Cl)c(C)c1NC[C@H]1CCC[C@@H](c2ccc(OC(F)(F)F)cc2)O1.
What is the InChIKey of 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine?
The InChIKey is XOGIQKSICCXNOE-CABCVRRESA-N. The full InChI is InChI=1S/C19H21ClF3N3O3/c1-11-16(18(27-2)26-25-17(11)20)24-10-14-4-3-5-15(28-14)12-6-8-13(9-7-12)29-19(21,22)23/h6-9,14-15H,3-5,10H2,1-2H3,(H,24,25)/t14-,15+/m1/s1.
What are the key properties of 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine?
6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine has a molecular weight of 431.84 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methoxy-5-methyl-N-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methyl]pyridazin-4-amine is sourced from PubChem (CID 88874080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).