2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate

C24H19FN4O5S — CID 167263499

IUPAC2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate
SMILESO=COCCn1cc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C=O)CC5)cc4F)c3s2)cn1
InChIInChI=1S/C24H19FN4O5S/c25-17-9-16(28-23(32)24(13-30)4-5-24)1-2-19(17)34-20-3-6-26-18-10-21(35-22(18)20)15-11-27-29(12-15)7-8-33-14-31/h1-3,6,9-14H,4-5,7-8H2,(H,28,32)
InChIKeyKRLQJVJQJNKVMY-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.18
Rot. Bonds10

About 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate

2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate (PubChem CID 167263499) has the molecular formula C24H19FN4O5S and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate.

Molecular Properties

Compound Name2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate
PubChem CID167263499
Molecular FormulaC24H19FN4O5S
Molecular Weight494.50 g/mol
Exact Mass494.11
IUPAC Name2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate
SMILESO=COCCn1cc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C=O)CC5)cc4F)c3s2)cn1
InChIInChI=1S/C24H19FN4O5S/c25-17-9-16(28-23(32)24(13-30)4-5-24)1-2-19(17)34-20-3-6-26-18-10-21(35-22(18)20)15-11-27-29(12-15)7-8-33-14-31/h1-3,6,9-14H,4-5,7-8H2,(H,28,32)
InChIKeyKRLQJVJQJNKVMY-UHFFFAOYSA-N
XLogP4.18
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[7-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl 2-morpholin-4-ylacetate
CID 167263557
1-[1-[2-[3-fluoro-4-[2-[1-[2-(propylamino)ethyl]pyrazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-methylphenyl)ethanone
CID 158248298
1-N'-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 24983250
tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate
CID 67441185
tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 59457747
2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate
CID 140541186
1-cyclopropyl-3-[3-fluoro-4-[2-(6-formyl-3-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 86658597
2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl-methylcarbamic acid
CID 68693816
N-[3-fluoro-4-[2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propanamide
CID 126590416
N-[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-oxobutanamide
CID 126590262
1-N'-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 126612694
N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 58790333

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate?
The IUPAC name of 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate (CID 167263499) is 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate.
What is the SMILES notation for 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate?
The canonical SMILES for 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate is O=COCCn1cc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C=O)CC5)cc4F)c3s2)cn1.
What is the InChIKey of 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate?
The InChIKey is KRLQJVJQJNKVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O5S/c25-17-9-16(28-23(32)24(13-30)4-5-24)1-2-19(17)34-20-3-6-26-18-10-21(35-22(18)20)15-11-27-29(12-15)7-8-33-14-31/h1-3,6,9-14H,4-5,7-8H2,(H,28,32).
What are the key properties of 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate?
2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate has a molecular weight of 494.50 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[2-fluoro-4-[(1-formylcyclopropanecarbonyl)amino]phenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl formate is sourced from PubChem (CID 167263499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).