N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide

C26H23FN4O2S — CID 24983318

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c2s1
InChIInChI=1S/C26H23FN4O2S/c1-3-31(4-2)14-6-8-20-16-22-25(34-20)24(11-13-29-22)33-23-10-9-19(15-21(23)27)30-26(32)18-7-5-12-28-17-18/h5,7,9-13,15-17H,3-4,14H2,1-2H3,(H,30,32)
InChIKeyVIFKUQAYEVMGOV-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.57
Rot. Bonds7

About N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide (PubChem CID 24983318) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide
PubChem CID24983318
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c2s1
InChIInChI=1S/C26H23FN4O2S/c1-3-31(4-2)14-6-8-20-16-22-25(34-20)24(11-13-29-22)33-23-10-9-19(15-21(23)27)30-26(32)18-7-5-12-28-17-18/h5,7,9-13,15-17H,3-4,14H2,1-2H3,(H,30,32)
InChIKeyVIFKUQAYEVMGOV-UHFFFAOYSA-N
XLogP5.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide (CID 24983318) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c2s1.
What is the InChIKey of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide?
The InChIKey is VIFKUQAYEVMGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-3-31(4-2)14-6-8-20-16-22-25(34-20)24(11-13-29-22)33-23-10-9-19(15-21(23)27)30-26(32)18-7-5-12-28-17-18/h5,7,9-13,15-17H,3-4,14H2,1-2H3,(H,30,32).
What are the key properties of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 24983318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).