4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide

C27H21F4N5O2S — CID 46232608

IUPAC4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4)c3s2)c1
InChIInChI=1S/C27H21F4N5O2S/c1-36-14-21(33-15-36)23-12-20-26(39-23)22(10-11-32-20)38-19-8-6-17(7-9-19)34-24(27(29,30)31)13-25(37)35-18-4-2-16(28)3-5-18/h2-12,14-15,24,34H,13H2,1H3,(H,35,37)
InChIKeyGNPAAWCPMQVWOZ-UHFFFAOYSA-N
MW555.56 g/mol
LogP7.00
Rot. Bonds8

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

4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide (PubChem CID 46232608) has the molecular formula C27H21F4N5O2S and a molecular weight of 555.56 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide
PubChem CID46232608
Molecular FormulaC27H21F4N5O2S
Molecular Weight555.56 g/mol
Exact Mass555.14
IUPAC Name4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4)c3s2)c1
InChIInChI=1S/C27H21F4N5O2S/c1-36-14-21(33-15-36)23-12-20-26(39-23)22(10-11-32-20)38-19-8-6-17(7-9-19)34-24(27(29,30)31)13-25(37)35-18-4-2-16(28)3-5-18/h2-12,14-15,24,34H,13H2,1H3,(H,35,37)
InChIKeyGNPAAWCPMQVWOZ-UHFFFAOYSA-N
XLogP7.00
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide (CID 46232608) is 4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide is Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4)c3s2)c1.
What is the InChIKey of 4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide?
The InChIKey is GNPAAWCPMQVWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2S/c1-36-14-21(33-15-36)23-12-20-26(39-23)22(10-11-32-20)38-19-8-6-17(7-9-19)34-24(27(29,30)31)13-25(37)35-18-4-2-16(28)3-5-18/h2-12,14-15,24,34H,13H2,1H3,(H,35,37).
What are the key properties of 4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide?
4,4,4-trifluoro-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide has a molecular weight of 555.56 g/mol, XLogP of 7.00, 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-N-(4-fluorophenyl)-3-[4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyanilino]butanamide is sourced from PubChem (CID 46232608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).