1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate

C65H64F2N8O9S2 — CID 161157597

IUPAC1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate
SMILESCC(=O)N1CC(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCCC6=O)cn5)sc34)c(F)c2)C1.CC(C)(C)OC(=O)N1CC(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCCC6=O)cn5)sc34)c(F)c2)C1
InChIInChI=1S/C34H35FN4O5S.C31H29FN4O4S/c1-34(2,3)44-33(42)39-19-23(20-39)14-24(40)13-21-7-9-28(25(35)15-21)43-29-10-11-36-27-16-30(45-32(27)29)26-8-6-22(17-37-26)18-38-12-4-5-31(38)41;1-19(37)36-17-22(18-36)12-23(38)11-20-5-7-27(24(32)13-20)40-28-8-9-33-26-14-29(41-31(26)28)25-6-4-21(15-34-25)16-35-10-2-3-30(35)39/h6-11,15-17,23H,4-5,12-14,18-20H2,1-3H3;4-9,13-15,22H,2-3,10-12,16-18H2,1H3
InChIKeyUPMPXLUAHXSTKP-UHFFFAOYSA-N
MW1203.40 g/mol
LogP12.17
Rot. Bonds18

About 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate

1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate (PubChem CID 161157597) has the molecular formula C65H64F2N8O9S2 and a molecular weight of 1203.40 g/mol. Its IUPAC name is 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate
PubChem CID161157597
Molecular FormulaC65H64F2N8O9S2
Molecular Weight1203.40 g/mol
Exact Mass1202.42
IUPAC Name1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate
SMILESCC(=O)N1CC(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCCC6=O)cn5)sc34)c(F)c2)C1.CC(C)(C)OC(=O)N1CC(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCCC6=O)cn5)sc34)c(F)c2)C1
InChIInChI=1S/C34H35FN4O5S.C31H29FN4O4S/c1-34(2,3)44-33(42)39-19-23(20-39)14-24(40)13-21-7-9-28(25(35)15-21)43-29-10-11-36-27-16-30(45-32(27)29)26-8-6-22(17-37-26)18-38-12-4-5-31(38)41;1-19(37)36-17-22(18-36)12-23(38)11-20-5-7-27(24(32)13-20)40-28-8-9-33-26-14-29(41-31(26)28)25-6-4-21(15-34-25)16-35-10-2-3-30(35)39/h6-11,15-17,23H,4-5,12-14,18-20H2,1-3H3;4-9,13-15,22H,2-3,10-12,16-18H2,1H3
InChIKeyUPMPXLUAHXSTKP-UHFFFAOYSA-N
XLogP12.17
TPSA194.63 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.40
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate with MolForge

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Related Compounds

1-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 159574531
(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one
CID 58474896
tert-butyl 4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde
CID 159899224
1-[[5-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-2-pyridinyl]methyl]pyrrolidin-2-one
CID 58474465
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474608
1-cyclopropyl-3-[3-fluoro-4-[2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 158339736
1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 123590857
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474433
tert-butyl N-[[6-[7-[4-(3-cyclobutyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate
CID 158680276
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474860
cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 123318324
(2S)-2-amino-1-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 58474744

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate?
The IUPAC name of 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate (CID 161157597) is 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate.
What is the SMILES notation for 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate?
The canonical SMILES for 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate is CC(=O)N1CC(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCCC6=O)cn5)sc34)c(F)c2)C1.CC(C)(C)OC(=O)N1CC(CC(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(CN6CCCC6=O)cn5)sc34)c(F)c2)C1.
What is the InChIKey of 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate?
The InChIKey is UPMPXLUAHXSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O5S.C31H29FN4O4S/c1-34(2,3)44-33(42)39-19-23(20-39)14-24(40)13-21-7-9-28(25(35)15-21)43-29-10-11-36-27-16-30(45-32(27)29)26-8-6-22(17-37-26)18-38-12-4-5-31(38)41;1-19(37)36-17-22(18-36)12-23(38)11-20-5-7-27(24(32)13-20)40-28-8-9-33-26-14-29(41-31(26)28)25-6-4-21(15-34-25)16-35-10-2-3-30(35)39/h6-11,15-17,23H,4-5,12-14,18-20H2,1-3H3;4-9,13-15,22H,2-3,10-12,16-18H2,1H3.
What are the key properties of 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate?
1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate has a molecular weight of 1203.40 g/mol, XLogP of 12.17, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[7-[4-[3-(1-acetylazetidin-3-yl)-2-oxopropyl]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]pyrrolidin-2-one;tert-butyl 3-[3-[3-fluoro-4-[2-[5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]azetidine-1-carboxylate is sourced from PubChem (CID 161157597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).