7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

C23H26F4N6 — CID 156527323

IUPAC7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4F)nnc(C)c3cn2)CC1
InChIInChI=1S/C23H26F4N6/c1-4-32-8-10-33(11-9-32)20-12-17-18(13-28-20)15(3)30-31-22(17)29-14(2)16-6-5-7-19(21(16)24)23(25,26)27/h5-7,12-14H,4,8-11H2,1-3H3,(H,29,31)/t14-/m1/s1
InChIKeyJFBVIXVRFOFREW-CQSZACIVSA-N
MW462.50 g/mol
LogP4.81
Rot. Bonds5

About 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 156527323) has the molecular formula C23H26F4N6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID156527323
Molecular FormulaC23H26F4N6
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Name7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4F)nnc(C)c3cn2)CC1
InChIInChI=1S/C23H26F4N6/c1-4-32-8-10-33(11-9-32)20-12-17-18(13-28-20)15(3)30-31-22(17)29-14(2)16-6-5-7-19(21(16)24)23(25,26)27/h5-7,12-14H,4,8-11H2,1-3H3,(H,29,31)/t14-/m1/s1
InChIKeyJFBVIXVRFOFREW-CQSZACIVSA-N
XLogP4.81
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 156527323) is 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is CCN1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4F)nnc(C)c3cn2)CC1.
What is the InChIKey of 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is JFBVIXVRFOFREW-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F4N6/c1-4-32-8-10-33(11-9-32)20-12-17-18(13-28-20)15(3)30-31-22(17)29-14(2)16-6-5-7-19(21(16)24)23(25,26)27/h5-7,12-14H,4,8-11H2,1-3H3,(H,29,31)/t14-/m1/s1.
What are the key properties of 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 462.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156527323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).