2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide

C29H28FN5O4S — CID 66648976

IUPAC2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide
SMILESCN(C)C1CCN(C(=O)c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)C1
InChIInChI=1S/C29H28FN5O4S/c1-34(2)19-11-13-35(16-19)29(38)24-15-21-26(40-24)23(10-12-32-21)39-22-9-8-17(14-20(22)30)25(27(31)36)28(37)33-18-6-4-3-5-7-18/h3-10,12,14-15,19,25H,11,13,16H2,1-2H3,(H2,31,36)(H,33,37)
InChIKeyOSCKRLGZIKHXKG-UHFFFAOYSA-N
MW561.64 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide

2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide (PubChem CID 66648976) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide.

Molecular Properties

Compound Name2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide
PubChem CID66648976
Molecular FormulaC29H28FN5O4S
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC Name2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide
SMILESCN(C)C1CCN(C(=O)c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)C1
InChIInChI=1S/C29H28FN5O4S/c1-34(2)19-11-13-35(16-19)29(38)24-15-21-26(40-24)23(10-12-32-21)39-22-9-8-17(14-20(22)30)25(27(31)36)28(37)33-18-6-4-3-5-7-18/h3-10,12,14-15,19,25H,11,13,16H2,1-2H3,(H2,31,36)(H,33,37)
InChIKeyOSCKRLGZIKHXKG-UHFFFAOYSA-N
XLogP4.21
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.21
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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Related Compounds

N-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682
2-[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-phenylpropanediamide
CID 66649311
2-[4-[2-[4-[[2-chloroethyl(methyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide
CID 66648879
[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 58474542
N-cyclopropyl-6-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxynaphthalene-1-carboxamide
CID 11237366
1-cyclopropyl-3-[4-[2-(4-ethylpiperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58474495
1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 58474762
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
1-cyclopropyl-3-[3-fluoro-4-[2-(4-methylpiperazine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474446
[1-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridine-2-carbonyl]azetidin-3-yl] acetate
CID 58474710
azetidin-1-yl-(7-phenoxythieno[3,2-b]pyridin-2-yl)methanone
CID 91328834
7-(4-amino-2-fluorophenoxy)-N,N',N'-trimethylthieno[3,2-b]pyridine-2-carbohydrazide
CID 58790202

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The IUPAC name of 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide (CID 66648976) is 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide.
What is the SMILES notation for 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The canonical SMILES for 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide is CN(C)C1CCN(C(=O)c2cc3nccc(Oc4ccc(C(C(N)=O)C(=O)Nc5ccccc5)cc4F)c3s2)C1.
What is the InChIKey of 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
The InChIKey is OSCKRLGZIKHXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-34(2)19-11-13-35(16-19)29(38)24-15-21-26(40-24)23(10-12-32-21)39-22-9-8-17(14-20(22)30)25(27(31)36)28(37)33-18-6-4-3-5-7-18/h3-10,12,14-15,19,25H,11,13,16H2,1-2H3,(H2,31,36)(H,33,37).
What are the key properties of 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide?
2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide has a molecular weight of 561.64 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N'-phenylpropanediamide is sourced from PubChem (CID 66648976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).