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

C21H22F4N6 — CID 156527576

IUPACN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCNCC3)ncc12
InChIInChI=1S/C21H22F4N6/c1-12(14-4-3-5-17(19(14)22)21(23,24)25)28-20-15-10-18(31-8-6-26-7-9-31)27-11-16(15)13(2)29-30-20/h3-5,10-12,26H,6-9H2,1-2H3,(H,28,30)/t12-/m1/s1
InChIKeyOFPJWJWWAQOEIZ-GFCCVEGCSA-N
MW434.44 g/mol
LogP4.07
Rot. Bonds4

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

N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527576) has the molecular formula C21H22F4N6 and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527576
Molecular FormulaC21H22F4N6
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC NameN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCNCC3)ncc12
InChIInChI=1S/C21H22F4N6/c1-12(14-4-3-5-17(19(14)22)21(23,24)25)28-20-15-10-18(31-8-6-26-7-9-31)27-11-16(15)13(2)29-30-20/h3-5,10-12,26H,6-9H2,1-2H3,(H,28,30)/t12-/m1/s1
InChIKeyOFPJWJWWAQOEIZ-GFCCVEGCSA-N
XLogP4.07
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine (CID 156527576) is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCNCC3)ncc12.
What is the InChIKey of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is OFPJWJWWAQOEIZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F4N6/c1-12(14-4-3-5-17(19(14)22)21(23,24)25)28-20-15-10-18(31-8-6-26-7-9-31)27-11-16(15)13(2)29-30-20/h3-5,10-12,26H,6-9H2,1-2H3,(H,28,30)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 434.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).