3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile

C24H21FN6O — CID 42632900

IUPAC3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile
SMILESCOc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21FN6O/c1-15-13-31(14-27-15)22-9-6-18(11-23(22)32-3)21-10-19(12-26)24(30-29-21)28-16(2)17-4-7-20(25)8-5-17/h4-11,13-14,16H,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeyMPDYIKDDGORHNP-INIZCTEOSA-N
MW428.47 g/mol
LogP4.83
Rot. Bonds6

About 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile

3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile (PubChem CID 42632900) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile
PubChem CID42632900
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile
SMILESCOc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H21FN6O/c1-15-13-31(14-27-15)22-9-6-18(11-23(22)32-3)21-10-19(12-26)24(30-29-21)28-16(2)17-4-7-20(25)8-5-17/h4-11,13-14,16H,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeyMPDYIKDDGORHNP-INIZCTEOSA-N
XLogP4.83
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile?
The IUPAC name of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile (CID 42632900) is 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile is COc1cc(-c2cc(C#N)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile?
The InChIKey is MPDYIKDDGORHNP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-15-13-31(14-27-15)22-9-6-18(11-23(22)32-3)21-10-19(12-26)24(30-29-21)28-16(2)17-4-7-20(25)8-5-17/h4-11,13-14,16H,1-3H3,(H,28,30)/t16-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile?
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile has a molecular weight of 428.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyridazine-4-carbonitrile is sourced from PubChem (CID 42632900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).