4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine

C22H25F3N6 — CID 156526894

IUPAC4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H25F3N6/c1-13-16(5-4-6-19(13)22(23,24)25)14(2)28-21-17-11-20(31-9-7-26-8-10-31)27-12-18(17)15(3)29-30-21/h4-6,11-12,14,26H,7-10H2,1-3H3,(H,28,30)/t14-/m1/s1
InChIKeyAJPGJXQUOQMWSL-CQSZACIVSA-N
MW430.48 g/mol
LogP4.24
Rot. Bonds4

About 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine

4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156526894) has the molecular formula C22H25F3N6 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156526894
Molecular FormulaC22H25F3N6
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCNCC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C22H25F3N6/c1-13-16(5-4-6-19(13)22(23,24)25)14(2)28-21-17-11-20(31-9-7-26-8-10-31)27-12-18(17)15(3)29-30-21/h4-6,11-12,14,26H,7-10H2,1-3H3,(H,28,30)/t14-/m1/s1
InChIKeyAJPGJXQUOQMWSL-CQSZACIVSA-N
XLogP4.24
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine (CID 156526894) is 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCNCC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is AJPGJXQUOQMWSL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25F3N6/c1-13-16(5-4-6-19(13)22(23,24)25)14(2)28-21-17-11-20(31-9-7-26-8-10-31)27-12-18(17)15(3)29-30-21/h4-6,11-12,14,26H,7-10H2,1-3H3,(H,28,30)/t14-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 430.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156526894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).