4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide

C36H34FN7O4S — CID 44564668

IUPAC4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIInChI=1S/C36H34FN7O4S/c1-38-34(45)42-17-15-41(16-18-42)23-24-7-9-25(10-8-24)32-22-29-33(49-32)31(13-14-39-29)48-30-12-11-26(21-28(30)37)40-35(46)44-20-19-43(36(44)47)27-5-3-2-4-6-27/h2-14,21-22H,15-20,23H2,1H3,(H,38,45)(H,40,46)
InChIKeyWOBLFEIWTSKVMT-UHFFFAOYSA-N
MW679.78 g/mol
LogP6.83
Rot. Bonds7

About 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide

4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide (PubChem CID 44564668) has the molecular formula C36H34FN7O4S and a molecular weight of 679.78 g/mol. Its IUPAC name is 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
PubChem CID44564668
Molecular FormulaC36H34FN7O4S
Molecular Weight679.78 g/mol
Exact Mass679.24
IUPAC Name4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1
InChIInChI=1S/C36H34FN7O4S/c1-38-34(45)42-17-15-41(16-18-42)23-24-7-9-25(10-8-24)32-22-29-33(49-32)31(13-14-39-29)48-30-12-11-26(21-28(30)37)40-35(46)44-20-19-43(36(44)47)27-5-3-2-4-6-27/h2-14,21-22H,15-20,23H2,1H3,(H,38,45)(H,40,46)
InChIKeyWOBLFEIWTSKVMT-UHFFFAOYSA-N
XLogP6.83
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide (CID 44564668) is 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide is CNC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)N6CCN(c7ccccc7)C6=O)cc5F)c4s3)cc2)CC1.
What is the InChIKey of 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide?
The InChIKey is WOBLFEIWTSKVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O4S/c1-38-34(45)42-17-15-41(16-18-42)23-24-7-9-25(10-8-24)32-22-29-33(49-32)31(13-14-39-29)48-30-12-11-26(21-28(30)37)40-35(46)44-20-19-43(36(44)47)27-5-3-2-4-6-27/h2-14,21-22H,15-20,23H2,1H3,(H,38,45)(H,40,46).
What are the key properties of 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide?
4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide has a molecular weight of 679.78 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[2-fluoro-4-[(2-oxo-3-phenylimidazolidine-1-carbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 44564668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).