4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-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
SMILESCN1C=C(N=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(CC(=O)NC5=CC=C(C=C5)F)C(F)(F)F)F
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
MW573.50 g/mol
LogP6.00
Rot. Bonds8

About 4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide

4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide (PubChem CID 25054601) has the molecular formula C27H20F5N5O2S and a molecular weight of 573.50 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-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide
PubChem CID25054601
Molecular FormulaC27H20F5N5O2S
Molecular Weight573.50 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
SMILESCN1C=C(N=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(CC(=O)NC5=CC=C(C=C5)F)C(F)(F)F)F
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
XLogP6.00
TPSA109.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity851

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide?
The IUPAC name of 4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-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-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide is CN1C=C(N=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(CC(=O)NC5=CC=C(C=C5)F)C(F)(F)F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-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-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide?
4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-N-(4-fluorophenyl)butanamide has a molecular weight of 573.50 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylamino)-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).