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N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

C27H24FN7O2 — CID 122313578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCc1nc(Oc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)cc2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C27H24FN7O2/c1-16-17(2)35(15-29-16)25-14-26(31-18(3)30-25)37-22-11-9-21(10-12-22)32-27(36)24-13-23(33-34(24)4)19-5-7-20(28)8-6-19/h5-15H,1-4H3,(H,32,36)
InChIKeyOXSGCBUQJSAEKH-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.17
Rot. Bonds6

About N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 122313578) has the molecular formula C27H24FN7O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID122313578
Molecular FormulaC27H24FN7O2
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC NameN-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCc1nc(Oc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)cc2)cc(-n2cnc(C)c2C)n1
InChIInChI=1S/C27H24FN7O2/c1-16-17(2)35(15-29-16)25-14-26(31-18(3)30-25)37-22-11-9-21(10-12-22)32-27(36)24-13-23(33-34(24)4)19-5-7-20(28)8-6-19/h5-15H,1-4H3,(H,32,36)
InChIKeyOXSGCBUQJSAEKH-UHFFFAOYSA-N
XLogP5.17
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (CID 122313578) is N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is Cc1nc(Oc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)cc2)cc(-n2cnc(C)c2C)n1.
What is the InChIKey of N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is OXSGCBUQJSAEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2/c1-16-17(2)35(15-29-16)25-14-26(31-18(3)30-25)37-22-11-9-21(10-12-22)32-27(36)24-13-23(33-34(24)4)19-5-7-20(28)8-6-19/h5-15H,1-4H3,(H,32,36).
What are the key properties of N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122313578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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