1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

C33H25F3N2O3S — CID 58474298

IUPAC1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCCC5)cc4)sc23)c(F)c1)Cc1ccc(F)cc1F
InChIInChI=1S/C33H25F3N2O3S/c34-24-9-8-23(26(35)18-24)17-25(39)15-20-3-10-29(27(36)16-20)41-30-11-12-37-28-19-31(42-32(28)30)21-4-6-22(7-5-21)33(40)38-13-1-2-14-38/h3-12,16,18-19H,1-2,13-15,17H2
InChIKeyYXABUNWMUSWRGM-UHFFFAOYSA-N
MW586.64 g/mol
LogP7.76
Rot. Bonds8

About 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one

1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (PubChem CID 58474298) has the molecular formula C33H25F3N2O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
PubChem CID58474298
Molecular FormulaC33H25F3N2O3S
Molecular Weight586.64 g/mol
Exact Mass586.15
IUPAC Name1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCCC5)cc4)sc23)c(F)c1)Cc1ccc(F)cc1F
InChIInChI=1S/C33H25F3N2O3S/c34-24-9-8-23(26(35)18-24)17-25(39)15-20-3-10-29(27(36)16-20)41-30-11-12-37-28-19-31(42-32(28)30)21-4-6-22(7-5-21)33(40)38-13-1-2-14-38/h3-12,16,18-19H,1-2,13-15,17H2
InChIKeyYXABUNWMUSWRGM-UHFFFAOYSA-N
XLogP7.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Thieno[3,2-b]pyridine-based inhibitor, 8d
CID 11533908
1-(4-(2-(Dimethylcarbamoyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-3-(2-phenylacetyl)thiourea
CID 11540724
3-(3-Fluoro-4-{[2-(pyrrolidin-1-ylcarbonyl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 11671030
N-(4-(2-(3-acetylphenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 44564669
N1-(3-fluoro-4-(2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)phenyl)-N3-phenylmalonamide
CID 45488051
(R)-N1-(4-(2-(3-(dimethylamino)pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-N3-phenylmalonamide
CID 45488073
N-(4-(2-(4-(dimethylcarbamoyl)phenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46888808
(S)-N-(4-(2-(4-(3-(dimethylamino)pyrrolidine-1-carbonyl)phenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46888810
N-(4-(2-(4-((2-(dimethylamino)ethyl)(methyl)carbamoyl)phenyl)thieno[3,2-b]pyridin-7-yloxy)-3-fluorophenyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46888809
N-[(4-fluorophenyl)methyl]-1-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)-6-oxopyridine-3-carboxamide
CID 71493897
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-pyrrolidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290276

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one (CID 58474298) is 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(-c4ccc(C(=O)N5CCCC5)cc4)sc23)c(F)c1)Cc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
The InChIKey is YXABUNWMUSWRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N2O3S/c34-24-9-8-23(26(35)18-24)17-25(39)15-20-3-10-29(27(36)16-20)41-30-11-12-37-28-19-31(42-32(28)30)21-4-6-22(7-5-21)33(40)38-13-1-2-14-38/h3-12,16,18-19H,1-2,13-15,17H2.
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one?
1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one has a molecular weight of 586.64 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-fluoro-4-[2-[4-(pyrrolidine-1-carbonyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one is sourced from PubChem (CID 58474298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).