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

C28H29FN4O3S — CID 58474631

IUPAC1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4ncc(C(=O)N5CCCC5)n4C)sc23)c(F)c1
InChIInChI=1S/C28H29FN4O3S/c1-17(2)12-19(34)13-18-6-7-23(20(29)14-18)36-24-8-9-30-21-15-25(37-26(21)24)27-31-16-22(32(27)3)28(35)33-10-4-5-11-33/h6-9,14-17H,4-5,10-13H2,1-3H3
InChIKeyNUHNYHASBPJXHB-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.02
Rot. Bonds8

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

1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (PubChem CID 58474631) has the molecular formula C28H29FN4O3S and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
PubChem CID58474631
Molecular FormulaC28H29FN4O3S
Molecular Weight520.63 g/mol
Exact Mass520.19
IUPAC Name1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4ncc(C(=O)N5CCCC5)n4C)sc23)c(F)c1
InChIInChI=1S/C28H29FN4O3S/c1-17(2)12-19(34)13-18-6-7-23(20(29)14-18)36-24-8-9-30-21-15-25(37-26(21)24)27-31-16-22(32(27)3)28(35)33-10-4-5-11-33/h6-9,14-17H,4-5,10-13H2,1-3H3
InChIKeyNUHNYHASBPJXHB-UHFFFAOYSA-N
XLogP6.02
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one with MolForge

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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
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 25055102
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 25055103
N-(3-fluoro-4-(2-(1-methyl-1H-imidazol-4-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 25055104
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-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
The IUPAC name of 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (CID 58474631) is 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
The canonical SMILES for 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is CC(C)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4ncc(C(=O)N5CCCC5)n4C)sc23)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
The InChIKey is NUHNYHASBPJXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3S/c1-17(2)12-19(34)13-18-6-7-23(20(29)14-18)36-24-8-9-30-21-15-25(37-26(21)24)27-31-16-22(32(27)3)28(35)33-10-4-5-11-33/h6-9,14-17H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?
1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one has a molecular weight of 520.63 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[2-[1-methyl-5-(pyrrolidine-1-carbonyl)imidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is sourced from PubChem (CID 58474631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).