1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide

C20H22FN5O2 — CID 31360659

IUPAC1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)ccc1=O
InChIInChI=1S/C20H22FN5O2/c1-3-4-11-26-17(27)9-8-16(24-26)20(28)23-18(19-22-10-12-25(19)2)14-6-5-7-15(21)13-14/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyAOHSPCXXYSGOKK-SFHVURJKSA-N
MW383.43 g/mol
LogP2.44
Rot. Bonds7

About 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide (PubChem CID 31360659) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide
PubChem CID31360659
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)ccc1=O
InChIInChI=1S/C20H22FN5O2/c1-3-4-11-26-17(27)9-8-16(24-26)20(28)23-18(19-22-10-12-25(19)2)14-6-5-7-15(21)13-14/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,23,28)/t18-/m0/s1
InChIKeyAOHSPCXXYSGOKK-SFHVURJKSA-N
XLogP2.44
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 55651703
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
CID 25356221
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55453406
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(tetrazol-1-yl)acetamide
CID 94755834
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 46698449
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,5-dimethylthiophene-3-carboxamide
CID 47014697
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 47014692
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 25341523
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylfuran-3-carboxamide
CID 25368073
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 47014678

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide (CID 31360659) is 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)ccc1=O.
What is the InChIKey of 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is AOHSPCXXYSGOKK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-3-4-11-26-17(27)9-8-16(24-26)20(28)23-18(19-22-10-12-25(19)2)14-6-5-7-15(21)13-14/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,23,28)/t18-/m0/s1.
What are the key properties of 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 31360659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).