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

C23H22FN5O — CID 42632635

IUPACN-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
SMILESCOc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22FN5O/c1-15-13-29(14-25-15)21-9-7-18(12-22(21)30-3)20-8-10-23(28-27-20)26-16(2)17-5-4-6-19(24)11-17/h4-14,16H,1-3H3,(H,26,28)/t16-/m0/s1
InChIKeyXFTYFMTVGVDSQJ-INIZCTEOSA-N
MW403.46 g/mol
LogP4.96
Rot. Bonds6

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

N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine (PubChem CID 42632635) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
PubChem CID42632635
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC NameN-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine
SMILESCOc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H22FN5O/c1-15-13-29(14-25-15)21-9-7-18(12-22(21)30-3)20-8-10-23(28-27-20)26-16(2)17-5-4-6-19(24)11-17/h4-14,16H,1-3H3,(H,26,28)/t16-/m0/s1
InChIKeyXFTYFMTVGVDSQJ-INIZCTEOSA-N
XLogP4.96
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine (CID 42632635) is N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine is COc1cc(-c2ccc(N[C@@H](C)c3cccc(F)c3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine?
The InChIKey is XFTYFMTVGVDSQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-15-13-29(14-25-15)21-9-7-18(12-22(21)30-3)20-8-10-23(28-27-20)26-16(2)17-5-4-6-19(24)11-17/h4-14,16H,1-3H3,(H,26,28)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine?
N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine has a molecular weight of 403.46 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)ethyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazin-3-amine is sourced from PubChem (CID 42632635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).