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

C27H20F5N5O2S — CID 25054601

IUPAC4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)butanamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C27H20F5N5O2S/c1-37-13-20(34-14-37)23-11-19-26(40-23)22(8-9-33-19)39-21-7-6-17(10-18(21)29)35-24(27(30,31)32)12-25(38)36-16-4-2-15(28)3-5-16/h2-11,13-14,24,35H,12H2,1H3,(H,36,38)
InChIKeyNQLLIQIRTXVXRX-UHFFFAOYSA-N
MW573.55 g/mol
LogP7.14
Rot. Bonds8

About 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

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 (PubChem CID 25054601) has the molecular formula C27H20F5N5O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)butanamide
PubChem CID25054601
Molecular FormulaC27H20F5N5O2S
Molecular Weight573.55 g/mol
Exact Mass573.13
IUPAC Name4,4,4-trifluoro-3-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]-N-(4-fluorophenyl)butanamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C27H20F5N5O2S/c1-37-13-20(34-14-37)23-11-19-26(40-23)22(8-9-33-19)39-21-7-6-17(10-18(21)29)35-24(27(30,31)32)12-25(38)36-16-4-2-15(28)3-5-16/h2-11,13-14,24,35H,12H2,1H3,(H,36,38)
InChIKeyNQLLIQIRTXVXRX-UHFFFAOYSA-N
XLogP7.14
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
CID 126590262
N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide
CID 123817965
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-[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-methylphenyl)-N-[[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
CID 59457738
N-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 58790375
N'-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 56953172
1-[1-[2-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-phenylethanone
CID 159461841
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-fluoro-4-[2-[5-[(3-methylazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(4-fluorophenyl)-6-oxo-2,3-dihydrofuro[3,2-c]pyridine-7-carboxamide
CID 155779638
tert-butyl N-[3-fluoro-4-(2-pyridin-2-ylthieno[3,2-b]pyridin-7-yl)oxyphenyl]carbamate
CID 91355190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4F)c3s2)c1.
What is the InChIKey of 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?
The InChIKey is NQLLIQIRTXVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N5O2S/c1-37-13-20(34-14-37)23-11-19-26(40-23)22(8-9-33-19)39-21-7-6-17(10-18(21)29)35-24(27(30,31)32)12-25(38)36-16-4-2-15(28)3-5-16/h2-11,13-14,24,35H,12H2,1H3,(H,36,38).
What are the key properties of 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?
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 has a molecular weight of 573.55 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25054601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).