4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide

C27H20F5N5O2S — CID 25054855

IUPAC4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(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)36-25(38)12-24(27(30,31)32)35-16-4-2-15(28)3-5-16/h2-11,13-14,24,35H,12H2,1H3,(H,36,38)
InChIKeyPIFNJFCZKOPYMS-UHFFFAOYSA-N
MW573.55 g/mol
LogP7.14
Rot. Bonds8

About 4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide

4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide (PubChem CID 25054855) has the molecular formula C27H20F5N5O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide
PubChem CID25054855
Molecular FormulaC27H20F5N5O2S
Molecular Weight573.55 g/mol
Exact Mass573.13
IUPAC Name4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(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)36-25(38)12-24(27(30,31)32)35-16-4-2-15(28)3-5-16/h2-11,13-14,24,35H,12H2,1H3,(H,36,38)
InChIKeyPIFNJFCZKOPYMS-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-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide (CID 25054855) is 4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccc(F)cc5)C(F)(F)F)cc4F)c3s2)c1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide?
The InChIKey is PIFNJFCZKOPYMS-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)36-25(38)12-24(27(30,31)32)35-16-4-2-15(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-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide?
4,4,4-trifluoro-3-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]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-(4-fluoroanilino)-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide is sourced from PubChem (CID 25054855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).