N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

C21H21F4N5O — CID 156527045

IUPACN-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(F)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc12
InChIInChI=1S/C21H21F4N5O/c1-12(14-7-15(21(23,24)25)9-16(22)8-14)27-20-17-10-19(30-3-5-31-6-4-30)26-11-18(17)13(2)28-29-20/h7-12H,3-6H2,1-2H3,(H,27,29)/t12-/m1/s1
InChIKeyNVJMNJAWBXYGNH-GFCCVEGCSA-N
MW435.43 g/mol
LogP4.50
Rot. Bonds4

About N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527045) has the molecular formula C21H21F4N5O and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527045
Molecular FormulaC21H21F4N5O
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC NameN-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(F)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc12
InChIInChI=1S/C21H21F4N5O/c1-12(14-7-15(21(23,24)25)9-16(22)8-14)27-20-17-10-19(30-3-5-31-6-4-30)26-11-18(17)13(2)28-29-20/h7-12H,3-6H2,1-2H3,(H,27,29)/t12-/m1/s1
InChIKeyNVJMNJAWBXYGNH-GFCCVEGCSA-N
XLogP4.50
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine (CID 156527045) is N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cc(F)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc12.
What is the InChIKey of N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is NVJMNJAWBXYGNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21F4N5O/c1-12(14-7-15(21(23,24)25)9-16(22)8-14)27-20-17-10-19(30-3-5-31-6-4-30)26-11-18(17)13(2)28-29-20/h7-12H,3-6H2,1-2H3,(H,27,29)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 435.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).