4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide

C37H39FN4O5S — CID 58207736

IUPAC4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide
SMILESCCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)nc1
InChIInChI=1S/C37H39FN4O5S/c1-3-16-45-18-19-46-17-15-39-24-27-9-11-31(41-25-27)35-23-32-37(48-35)34(13-14-40-32)47-33-12-10-26(21-30(33)38)20-29(43)22-36(44)42(2)28-7-5-4-6-8-28/h4-14,21,23,25,39H,3,15-20,22,24H2,1-2H3
InChIKeyWVDHHTMRNATMQV-UHFFFAOYSA-N
MW670.81 g/mol
LogP6.99
Rot. Bonds18

About 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide

4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide (PubChem CID 58207736) has the molecular formula C37H39FN4O5S and a molecular weight of 670.81 g/mol. Its IUPAC name is 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide
PubChem CID58207736
Molecular FormulaC37H39FN4O5S
Molecular Weight670.81 g/mol
Exact Mass670.26
IUPAC Name4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide
SMILESCCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)nc1
InChIInChI=1S/C37H39FN4O5S/c1-3-16-45-18-19-46-17-15-39-24-27-9-11-31(41-25-27)35-23-32-37(48-35)34(13-14-40-32)47-33-12-10-26(21-30(33)38)20-29(43)22-36(44)42(2)28-7-5-4-6-8-28/h4-14,21,23,25,39H,3,15-20,22,24H2,1-2H3
InChIKeyWVDHHTMRNATMQV-UHFFFAOYSA-N
XLogP6.99
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide with MolForge

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Related Compounds

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Glesatinib
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3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
3-(3-Fluoro-4-{[2-(morpholin-4-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11599241
6-(7-(2-fluoro-4-(1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)phenoxy)thieno[3,2-b]pyridin-2-yl)-N-(2-methoxyethyl)nicotinamide
CID 46888812
Methyl 2-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 86290626
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290795
7-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290274
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290275
Methyl {[3-({[7-(3-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)thieno[3,2-b]pyridin-2-yl]carbonyl}amino)propyl]amino}acetate
CID 86290461
Ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
CID 86290582

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide?
The IUPAC name of 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide (CID 58207736) is 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide is CCCOCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)N(C)c5ccccc5)cc4F)c3s2)nc1.
What is the InChIKey of 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide?
The InChIKey is WVDHHTMRNATMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O5S/c1-3-16-45-18-19-46-17-15-39-24-27-9-11-31(41-25-27)35-23-32-37(48-35)34(13-14-40-32)47-33-12-10-26(21-30(33)38)20-29(43)22-36(44)42(2)28-7-5-4-6-8-28/h4-14,21,23,25,39H,3,15-20,22,24H2,1-2H3.
What are the key properties of 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide?
4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide has a molecular weight of 670.81 g/mol, XLogP of 6.99, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[2-[5-[[2-(2-propoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-methyl-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 58207736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).