N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine

C24H24FN5O — CID 42632653

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine
SMILESCOc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN5O/c1-15-11-21(28-29-24(15)27-17(3)18-5-8-20(25)9-6-18)19-7-10-22(23(12-19)31-4)30-13-16(2)26-14-30/h5-14,17H,1-4H3,(H,27,29)/t17-/m0/s1
InChIKeyAXSVCBVCOHXIKI-KRWDZBQOSA-N
MW417.49 g/mol
LogP5.27
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine

N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine (PubChem CID 42632653) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine
PubChem CID42632653
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine
SMILESCOc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN5O/c1-15-11-21(28-29-24(15)27-17(3)18-5-8-20(25)9-6-18)19-7-10-22(23(12-19)31-4)30-13-16(2)26-14-30/h5-14,17H,1-4H3,(H,27,29)/t17-/m0/s1
InChIKeyAXSVCBVCOHXIKI-KRWDZBQOSA-N
XLogP5.27
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine (CID 42632653) is N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine is COc1cc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine?
The InChIKey is AXSVCBVCOHXIKI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-15-11-21(28-29-24(15)27-17(3)18-5-8-20(25)9-6-18)19-7-10-22(23(12-19)31-4)30-13-16(2)26-14-30/h5-14,17H,1-4H3,(H,27,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine?
N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine has a molecular weight of 417.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylpyridazin-3-amine is sourced from PubChem (CID 42632653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).