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

C22H24F4N6 — CID 156526720

IUPACN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCN(C)CC3)ncc12
InChIInChI=1S/C22H24F4N6/c1-13(15-5-4-6-18(20(15)23)22(24,25)26)28-21-16-11-19(32-9-7-31(3)8-10-32)27-12-17(16)14(2)29-30-21/h4-6,11-13H,7-10H2,1-3H3,(H,28,30)/t13-/m1/s1
InChIKeyKOTFONVJHMTHJY-CYBMUJFWSA-N
MW448.47 g/mol
LogP4.42
Rot. Bonds4

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

N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine (PubChem CID 156526720) has the molecular formula C22H24F4N6 and a molecular weight of 448.47 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine
PubChem CID156526720
Molecular FormulaC22H24F4N6
Molecular Weight448.47 g/mol
Exact Mass448.20
IUPAC NameN-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCN(C)CC3)ncc12
InChIInChI=1S/C22H24F4N6/c1-13(15-5-4-6-18(20(15)23)22(24,25)26)28-21-16-11-19(32-9-7-31(3)8-10-32)27-12-17(16)14(2)29-30-21/h4-6,11-13H,7-10H2,1-3H3,(H,28,30)/t13-/m1/s1
InChIKeyKOTFONVJHMTHJY-CYBMUJFWSA-N
XLogP4.42
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine (CID 156526720) is N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc(N3CCN(C)CC3)ncc12.
What is the InChIKey of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is KOTFONVJHMTHJY-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F4N6/c1-13(15-5-4-6-18(20(15)23)22(24,25)26)28-21-16-11-19(32-9-7-31(3)8-10-32)27-12-17(16)14(2)29-30-21/h4-6,11-13H,7-10H2,1-3H3,(H,28,30)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine has a molecular weight of 448.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 156526720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).