(E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one

C38H41FN6O3S — CID 170094922

IUPAC(E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(C3CCN(C(=O)/C=C/CN(C)C)C3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C38H41FN6O3S/c1-43(2)14-4-5-34(46)44-15-11-30(24-44)45-23-28(22-41-45)37-35(31-9-8-29(39)20-33(31)48-17-16-47-3)38-32(12-18-49-38)36(42-37)26-6-7-27-21-40-13-10-25(27)19-26/h4-9,12,18-20,22-23,30,40H,10-11,13-17,21,24H2,1-3H3/b5-4+
InChIKeyOZULNMLQMSWYCG-SNAWJCMRSA-N
MW680.85 g/mol
LogP6.20
Rot. Bonds11

About (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 170094922) has the molecular formula C38H41FN6O3S and a molecular weight of 680.85 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID170094922
Molecular FormulaC38H41FN6O3S
Molecular Weight680.85 g/mol
Exact Mass680.29
IUPAC Name(E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCOCCOc1cc(F)ccc1-c1c(-c2cnn(C3CCN(C(=O)/C=C/CN(C)C)C3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12
InChIInChI=1S/C38H41FN6O3S/c1-43(2)14-4-5-34(46)44-15-11-30(24-44)45-23-28(22-41-45)37-35(31-9-8-29(39)20-33(31)48-17-16-47-3)38-32(12-18-49-38)36(42-37)26-6-7-27-21-40-13-10-25(27)19-26/h4-9,12,18-20,22-23,30,40H,10-11,13-17,21,24H2,1-3H3/b5-4+
InChIKeyOZULNMLQMSWYCG-SNAWJCMRSA-N
XLogP6.20
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 56.20
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'}

Analyze (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one (CID 170094922) is (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one is COCCOc1cc(F)ccc1-c1c(-c2cnn(C3CCN(C(=O)/C=C/CN(C)C)C3)c2)nc(-c2ccc3c(c2)CCNC3)c2ccsc12.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is OZULNMLQMSWYCG-SNAWJCMRSA-N. The full InChI is InChI=1S/C38H41FN6O3S/c1-43(2)14-4-5-34(46)44-15-11-30(24-44)45-23-28(22-41-45)37-35(31-9-8-29(39)20-33(31)48-17-16-47-3)38-32(12-18-49-38)36(42-37)26-6-7-27-21-40-13-10-25(27)19-26/h4-9,12,18-20,22-23,30,40H,10-11,13-17,21,24H2,1-3H3/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 680.85 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[4-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 170094922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).