1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C28H27FN4O3S — CID 58474857

IUPAC1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCn1c(C(=O)N2CCCC2)cnc1-c1cc2nccc(Oc3ccc(CC(=O)CC4CC4)cc3F)c2s1
InChIInChI=1S/C28H27FN4O3S/c1-32-22(28(35)33-10-2-3-11-33)16-31-27(32)25-15-21-26(37-25)24(8-9-30-21)36-23-7-6-18(14-20(23)29)13-19(34)12-17-4-5-17/h6-9,14-17H,2-5,10-13H2,1H3
InChIKeyLTOJUOMWPCXHEF-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.78
Rot. Bonds8

About 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474857) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58474857
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC Name1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESCn1c(C(=O)N2CCCC2)cnc1-c1cc2nccc(Oc3ccc(CC(=O)CC4CC4)cc3F)c2s1
InChIInChI=1S/C28H27FN4O3S/c1-32-22(28(35)33-10-2-3-11-33)16-31-27(32)25-15-21-26(37-25)24(8-9-30-21)36-23-7-6-18(14-20(23)29)13-19(34)12-17-4-5-17/h6-9,14-17H,2-5,10-13H2,1H3
InChIKeyLTOJUOMWPCXHEF-UHFFFAOYSA-N
XLogP5.78
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamothioyl)-2-phenylacetamide
CID 24901704
3-(3-fluoro-4-{[2-(1-methyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11713310
3-(4-{[2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy}-3-fluorophenyl)-1-(2-phenylacetyl)thiourea
CID 24901705
3-(4-{[2-(1-ethyl-1H-imidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}-3-fluorophenyl)-1-(2-phenylacetyl)thiourea
CID 24901706
1,1-Cyclopropanedicarboxamide, N-[4-[[2-(1-ethyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy]-3-fluorophenyl]-N'-phenyl-
CID 16042707
1-N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 16041065
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N-phenylcyclopropane-1,1-dicarboxamide
CID 16042706
N-(3-fluoro-4-(2-(1-isopropyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44564591
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-3-methyl-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44564592
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenylcarbamoyl)-2-phenylacetamide
CID 44565118
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44565221
N-(3-fluoro-4-(2-(1-isopropyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 44565222

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474857) is 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is Cn1c(C(=O)N2CCCC2)cnc1-c1cc2nccc(Oc3ccc(CC(=O)CC4CC4)cc3F)c2s1.
What is the InChIKey of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is LTOJUOMWPCXHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c1-32-22(28(35)33-10-2-3-11-33)16-31-27(32)25-15-21-26(37-25)24(8-9-30-21)36-23-7-6-18(14-20(23)29)13-19(34)12-17-4-5-17/h6-9,14-17H,2-5,10-13H2,1H3.
What are the key properties of 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 518.61 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).