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

C29H28FN5O4S — CID 45488073

IUPACN'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide
SMILESCN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)C1
InChIInChI=1S/C29H28FN5O4S/c1-34(2)20-11-13-35(17-20)29(38)25-15-22-28(40-25)24(10-12-31-22)39-23-9-8-19(14-21(23)30)33-27(37)16-26(36)32-18-6-4-3-5-7-18/h3-10,12,14-15,20H,11,13,16-17H2,1-2H3,(H,32,36)(H,33,37)/t20-/m1/s1
InChIKeyDDYSIXDGDGDTAO-HXUWFJFHSA-N
MW561.64 g/mol
LogP4.97
Rot. Bonds8

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

N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide (PubChem CID 45488073) has the molecular formula C29H28FN5O4S and a molecular weight of 561.64 g/mol. Its IUPAC name is N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide.

Molecular Properties

Compound NameN'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide
PubChem CID45488073
Molecular FormulaC29H28FN5O4S
Molecular Weight561.64 g/mol
Exact Mass561.18
IUPAC NameN'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide
SMILESCN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)C1
InChIInChI=1S/C29H28FN5O4S/c1-34(2)20-11-13-35(17-20)29(38)25-15-22-28(40-25)24(10-12-31-22)39-23-9-8-19(14-21(23)30)33-27(37)16-26(36)32-18-6-4-3-5-7-18/h3-10,12,14-15,20H,11,13,16-17H2,1-2H3,(H,32,36)(H,33,37)/t20-/m1/s1
InChIKeyDDYSIXDGDGDTAO-HXUWFJFHSA-N
XLogP4.97
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.97
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

Thieno[3,2-b]pyridine-based inhibitor, 8a
CID 11518616
Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
Thieno[3,2-b]pyridine-based inhibitor, 8b
CID 11540508
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
Thieno[3,2-b]pyridine-based inhibitor, 6e
CID 24901702
3-(3-fluoro-4-{[2-(1-methyl-1H-pyrrol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901714
3-(3-Fluoro-4-{[2-(morpholin-4-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11599241
3-[3-Fluoro-4-({2-[(4-methylpiperazin-1-yl)carbonyl]thieno[3,2-b]pyridin-7-yl}oxy)phenyl]-1-(2-phenylacetyl)thiourea
CID 24901703
N1-(4-(2-(1-ethyl-1H-imidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-methyl-N3-phenylmalonamide
CID 16041066
N1-cyclohexyl-N3-(4-(2-(1-ethyl-1H-imidazole-4-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)malonamide
CID 16041234
N-(3-fluoro-4-(2-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 16041238

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?
The IUPAC name of N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide (CID 45488073) is N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide.
What is the SMILES notation for N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?
The canonical SMILES for N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide is CN(C)[C@@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)C1.
What is the InChIKey of N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?
The InChIKey is DDYSIXDGDGDTAO-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-34(2)20-11-13-35(17-20)29(38)25-15-22-28(40-25)24(10-12-31-22)39-23-9-8-19(14-21(23)30)33-27(37)16-26(36)32-18-6-4-3-5-7-18/h3-10,12,14-15,20H,11,13,16-17H2,1-2H3,(H,32,36)(H,33,37)/t20-/m1/s1.
What are the key properties of N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?
N'-[4-[2-[(3R)-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 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide is sourced from PubChem (CID 45488073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).