3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide

C26H27FN6O2 — CID 42632931

IUPAC3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN6O2/c1-16-14-33(15-28-16)23-11-8-19(12-24(23)35-5)22-13-21(26(34)32(3)4)25(31-30-22)29-17(2)18-6-9-20(27)10-7-18/h6-15,17H,1-5H3,(H,29,31)/t17-/m0/s1
InChIKeyGZFCEMZMIVSKCE-KRWDZBQOSA-N
MW474.54 g/mol
LogP4.66
Rot. Bonds7

About 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide

3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide (PubChem CID 42632931) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound Name3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide
PubChem CID42632931
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N(C)C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27FN6O2/c1-16-14-33(15-28-16)23-11-8-19(12-24(23)35-5)22-13-21(26(34)32(3)4)25(31-30-22)29-17(2)18-6-9-20(27)10-7-18/h6-15,17H,1-5H3,(H,29,31)/t17-/m0/s1
InChIKeyGZFCEMZMIVSKCE-KRWDZBQOSA-N
XLogP4.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.66
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]-N,N-dimethylpyridazine-4-carboxamide?
The IUPAC name of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide (CID 42632931) is 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide?
The canonical SMILES for 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide is COc1cc(-c2cc(C(=O)N(C)C)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]-N,N-dimethylpyridazine-4-carboxamide?
The InChIKey is GZFCEMZMIVSKCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-16-14-33(15-28-16)23-11-8-19(12-24(23)35-5)22-13-21(26(34)32(3)4)25(31-30-22)29-17(2)18-6-9-20(27)10-7-18/h6-15,17H,1-5H3,(H,29,31)/t17-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide?
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N,N-dimethylpyridazine-4-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.66, 7 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]-N,N-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 42632931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).