[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate

C36H39F2N5O5S — CID 176700554

IUPAC[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1C[C@H](F)[C@H](OC(=O)NCCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCC(N(C)C)C4)c3ccsc23)C1
InChIInChI=1S/C36H39F2N5O5S/c1-4-32(44)43-20-29(38)31(21-43)48-36(45)39-12-13-46-14-15-47-30-19-25(37)8-10-27(30)34-35-28(11-16-49-35)33(40-41-34)24-6-5-23-18-26(42(2)3)9-7-22(23)17-24/h4-6,8,10-11,16-17,19,26,29,31H,1,7,9,12-15,18,20-21H2,2-3H3,(H,39,45)/t26?,29-,31+/m0/s1
InChIKeyBWYIPHRJACPYQZ-ZAIVIMNGSA-N
MW691.80 g/mol
LogP5.44
Rot. Bonds12

About [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate

[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate (PubChem CID 176700554) has the molecular formula C36H39F2N5O5S and a molecular weight of 691.80 g/mol. Its IUPAC name is [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate
PubChem CID176700554
Molecular FormulaC36H39F2N5O5S
Molecular Weight691.80 g/mol
Exact Mass691.26
IUPAC Name[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate
SMILESC=CC(=O)N1C[C@H](F)[C@H](OC(=O)NCCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCC(N(C)C)C4)c3ccsc23)C1
InChIInChI=1S/C36H39F2N5O5S/c1-4-32(44)43-20-29(38)31(21-43)48-36(45)39-12-13-46-14-15-47-30-19-25(37)8-10-27(30)34-35-28(11-16-49-35)33(40-41-34)24-6-5-23-18-26(42(2)3)9-7-22(23)17-24/h4-6,8,10-11,16-17,19,26,29,31H,1,7,9,12-15,18,20-21H2,2-3H3,(H,39,45)/t26?,29-,31+/m0/s1
InChIKeyBWYIPHRJACPYQZ-ZAIVIMNGSA-N
XLogP5.44
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate (CID 176700554) is [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate is C=CC(=O)N1C[C@H](F)[C@H](OC(=O)NCCOCCOc2cc(F)ccc2-c2nnc(-c3ccc4c(c3)CCC(N(C)C)C4)c3ccsc23)C1.
What is the InChIKey of [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate?
The InChIKey is BWYIPHRJACPYQZ-ZAIVIMNGSA-N. The full InChI is InChI=1S/C36H39F2N5O5S/c1-4-32(44)43-20-29(38)31(21-43)48-36(45)39-12-13-46-14-15-47-30-19-25(37)8-10-27(30)34-35-28(11-16-49-35)33(40-41-34)24-6-5-23-18-26(42(2)3)9-7-22(23)17-24/h4-6,8,10-11,16-17,19,26,29,31H,1,7,9,12-15,18,20-21H2,2-3H3,(H,39,45)/t26?,29-,31+/m0/s1.
What are the key properties of [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate?
[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate has a molecular weight of 691.80 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[2-[4-[6-(dimethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]thieno[2,3-d]pyridazin-7-yl]-5-fluorophenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).