N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide

C27H21F2N5O3S — CID 45488054

IUPACN'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5cccc(F)c5)cc4F)c3s2)c1
InChIInChI=1S/C27H21F2N5O3S/c1-2-34-14-21(31-15-34)24-12-20-27(38-24)23(8-9-30-20)37-22-7-6-18(11-19(22)29)33-26(36)13-25(35)32-17-5-3-4-16(28)10-17/h3-12,14-15H,2,13H2,1H3,(H,32,35)(H,33,36)
InChIKeyYLOWYMLGKQEHQR-UHFFFAOYSA-N
MW533.56 g/mol
LogP6.22
Rot. Bonds8

About N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide

N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide (PubChem CID 45488054) has the molecular formula C27H21F2N5O3S and a molecular weight of 533.56 g/mol. Its IUPAC name is N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide
PubChem CID45488054
Molecular FormulaC27H21F2N5O3S
Molecular Weight533.56 g/mol
Exact Mass533.13
IUPAC NameN'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide
SMILESCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5cccc(F)c5)cc4F)c3s2)c1
InChIInChI=1S/C27H21F2N5O3S/c1-2-34-14-21(31-15-34)24-12-20-27(38-24)23(8-9-30-20)37-22-7-6-18(11-19(22)29)33-26(36)13-25(35)32-17-5-3-4-16(28)10-17/h3-12,14-15H,2,13H2,1H3,(H,32,35)(H,33,36)
InChIKeyYLOWYMLGKQEHQR-UHFFFAOYSA-N
XLogP6.22
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide?
The IUPAC name of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide (CID 45488054) is N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide?
The canonical SMILES for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5cccc(F)c5)cc4F)c3s2)c1.
What is the InChIKey of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide?
The InChIKey is YLOWYMLGKQEHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3S/c1-2-34-14-21(31-15-34)24-12-20-27(38-24)23(8-9-30-20)37-22-7-6-18(11-19(22)29)33-26(36)13-25(35)32-17-5-3-4-16(28)10-17/h3-12,14-15H,2,13H2,1H3,(H,32,35)(H,33,36).
What are the key properties of N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide?
N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide has a molecular weight of 533.56 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-(3-fluorophenyl)propanediamide is sourced from PubChem (CID 45488054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).