N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine

C23H27F3N8 — CID 156527370

IUPACN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@H]4CC[C@@H]3CN4C)ncc12
InChIInChI=1S/C23H27F3N8/c1-12-18-9-28-21(34-11-15-4-5-16(34)10-33(15)3)8-17(18)22(32-31-12)29-13(2)19-6-14(27)7-20(30-19)23(24,25)26/h6-9,13,15-16H,4-5,10-11H2,1-3H3,(H2,27,30)(H,29,32)/t13-,15-,16-/m1/s1
InChIKeyRDKOVJQGOFFBDF-FVQBIDKESA-N
MW472.52 g/mol
LogP3.79
Rot. Bonds4

About N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527370) has the molecular formula C23H27F3N8 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine
PubChem CID156527370
Molecular FormulaC23H27F3N8
Molecular Weight472.52 g/mol
Exact Mass472.23
IUPAC NameN-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@H]4CC[C@@H]3CN4C)ncc12
InChIInChI=1S/C23H27F3N8/c1-12-18-9-28-21(34-11-15-4-5-16(34)10-33(15)3)8-17(18)22(32-31-12)29-13(2)19-6-14(27)7-20(30-19)23(24,25)26/h6-9,13,15-16H,4-5,10-11H2,1-3H3,(H2,27,30)(H,29,32)/t13-,15-,16-/m1/s1
InChIKeyRDKOVJQGOFFBDF-FVQBIDKESA-N
XLogP3.79
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine (CID 156527370) is N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)n2)c2cc(N3C[C@H]4CC[C@@H]3CN4C)ncc12.
What is the InChIKey of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is RDKOVJQGOFFBDF-FVQBIDKESA-N. The full InChI is InChI=1S/C23H27F3N8/c1-12-18-9-28-21(34-11-15-4-5-16(34)10-33(15)3)8-17(18)22(32-31-12)29-13(2)19-6-14(27)7-20(30-19)23(24,25)26/h6-9,13,15-16H,4-5,10-11H2,1-3H3,(H2,27,30)(H,29,32)/t13-,15-,16-/m1/s1.
What are the key properties of N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 472.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-4-methyl-7-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).