N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C28H17F5N6O2S — CID 122179289

IUPACN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccc(F)cc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C28H17F5N6O2S/c1-38-13-21(35-14-38)24-11-20-25(42-24)23(8-9-34-20)41-22-7-4-16(10-19(22)30)37-27(40)18-12-36-39(26(18)28(31,32)33)17-5-2-15(29)3-6-17/h2-14H,1H3,(H,37,40)
InChIKeyFGJHVCDRNKYQFS-UHFFFAOYSA-N
MW596.54 g/mol
LogP7.22
Rot. Bonds6

About N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 122179289) has the molecular formula C28H17F5N6O2S and a molecular weight of 596.54 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID122179289
Molecular FormulaC28H17F5N6O2S
Molecular Weight596.54 g/mol
Exact Mass596.11
IUPAC NameN-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccc(F)cc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C28H17F5N6O2S/c1-38-13-21(35-14-38)24-11-20-25(42-24)23(8-9-34-20)41-22-7-4-16(10-19(22)30)37-27(40)18-12-36-39(26(18)28(31,32)33)17-5-2-15(29)3-6-17/h2-14H,1H3,(H,37,40)
InChIKeyFGJHVCDRNKYQFS-UHFFFAOYSA-N
XLogP7.22
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122179290
4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)butanamide
CID 25054601
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-6-oxo-5-phenyl-2,3-dihydrofuro[3,2-c]pyridine-7-carboxamide
CID 155779673
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67348506
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44565221
2-(2-ethynyl-4-fluorophenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
CID 16718015
N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 143678366
N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide;2-(methylamino)propane-1,3-diol
CID 143678256
N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 171509185
N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide
CID 123817965
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
CID 126590262

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 122179289) is N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccc(F)cc6)c5C(F)(F)F)cc4F)c3s2)c1.
What is the InChIKey of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FGJHVCDRNKYQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F5N6O2S/c1-38-13-21(35-14-38)24-11-20-25(42-24)23(8-9-34-20)41-22-7-4-16(10-19(22)30)37-27(40)18-12-36-39(26(18)28(31,32)33)17-5-2-15(29)3-6-17/h2-14H,1H3,(H,37,40).
What are the key properties of N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 596.54 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 122179289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).