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

C27H21F4N5O2S — CID 25054600

IUPAC3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C27H21F4N5O2S/c1-36-14-20(33-15-36)23-12-19-26(39-23)22(9-10-32-19)38-21-8-7-17(11-18(21)28)35-25(37)13-24(27(29,30)31)34-16-5-3-2-4-6-16/h2-12,14-15,24,34H,13H2,1H3,(H,35,37)
InChIKeyUXBXTSWBNHTFRX-UHFFFAOYSA-N
MW555.56 g/mol
LogP7.00
Rot. Bonds8

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

3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide (PubChem CID 25054600) has the molecular formula C27H21F4N5O2S and a molecular weight of 555.56 g/mol. Its IUPAC name is 3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide.

Molecular Properties

Compound Name3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide
PubChem CID25054600
Molecular FormulaC27H21F4N5O2S
Molecular Weight555.56 g/mol
Exact Mass555.14
IUPAC Name3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide
SMILESCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1
InChIInChI=1S/C27H21F4N5O2S/c1-36-14-20(33-15-36)23-12-19-26(39-23)22(9-10-32-19)38-21-8-7-17(11-18(21)28)35-25(37)13-24(27(29,30)31)34-16-5-3-2-4-6-16/h2-12,14-15,24,34H,13H2,1H3,(H,35,37)
InChIKeyUXBXTSWBNHTFRX-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 3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide?
The IUPAC name of 3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide (CID 25054600) is 3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide.
What is the SMILES notation for 3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide?
The canonical SMILES for 3-anilino-4,4,4-trifluoro-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(Nc5ccccc5)C(F)(F)F)cc4F)c3s2)c1.
What is the InChIKey of 3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide?
The InChIKey is UXBXTSWBNHTFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O2S/c1-36-14-20(33-15-36)23-12-19-26(39-23)22(9-10-32-19)38-21-8-7-17(11-18(21)28)35-25(37)13-24(27(29,30)31)34-16-5-3-2-4-6-16/h2-12,14-15,24,34H,13H2,1H3,(H,35,37).
What are the key properties of 3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide?
3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]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 3-anilino-4,4,4-trifluoro-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]butanamide is sourced from PubChem (CID 25054600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).