1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione

C36H29FN4O4S — CID 123674759

IUPAC1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESCN(Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1)c1ccc(F)c(C(=O)CCC(=O)c2ccc3sccc3c2)n1
InChIInChI=1S/C36H29FN4O4S/c1-41(21-25-4-2-3-5-27(25)32(44)12-10-30(42)22-6-9-29-26(19-22)20-38-40-29)35-15-8-28(37)36(39-35)33(45)13-11-31(43)23-7-14-34-24(18-23)16-17-46-34/h2-9,14-20H,10-13,21H2,1H3,(H,38,40)
InChIKeyGNGHKBOQGZXIRJ-UHFFFAOYSA-N
MW632.72 g/mol
LogP7.64
Rot. Bonds13

About 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione

1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione (PubChem CID 123674759) has the molecular formula C36H29FN4O4S and a molecular weight of 632.72 g/mol. Its IUPAC name is 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
PubChem CID123674759
Molecular FormulaC36H29FN4O4S
Molecular Weight632.72 g/mol
Exact Mass632.19
IUPAC Name1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESCN(Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1)c1ccc(F)c(C(=O)CCC(=O)c2ccc3sccc3c2)n1
InChIInChI=1S/C36H29FN4O4S/c1-41(21-25-4-2-3-5-27(25)32(44)12-10-30(42)22-6-9-29-26(19-22)20-38-40-29)35-15-8-28(37)36(39-35)33(45)13-11-31(43)23-7-14-34-24(18-23)16-17-46-34/h2-9,14-20H,10-13,21H2,1H3,(H,38,40)
InChIKeyGNGHKBOQGZXIRJ-UHFFFAOYSA-N
XLogP7.64
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[2-[[[5-fluoro-6-[4-(1H-indazol-5-yl)-4-oxobutanoyl]-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione
CID 123463015
1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)pyridin-2-yl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
CID 123802270
1-[5-[2-(6-fluoro-5-pyridin-3-yl-1H-indazol-3-yl)-3,7b-dihydro-1H-azirino[2,3-c][1,8]naphthyridin-7-yl]thiophen-2-yl]ethanone
CID 145036588
5-amino-2-(1-benzothiophen-7-yl)-6-(5-methyl-1H-indazol-4-yl)pyrimidine-4-carboxamide
CID 177283439
7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide
CID 59024087
6-(1H-indazol-5-yl)-7-(5-methylthiophen-2-yl)-1H-1,8-naphthyridin-4-one
CID 137438845
1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]propan-1-one
CID 145762417
1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]ethanone
CID 145762429
2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-pyridin-2-ylethanone
CID 147605330
1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one
CID 148924840
acetic acid;7-(1-benzothiophen-2-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-5-carboxamide
CID 157050929
2-(2-Amino-5-thiophen-2-ylphenyl)-1-[6-[4-[(1-propylindazol-3-yl)methyl]piperazin-1-yl]-3-pyridinyl]ethanone
CID 159295173

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione (CID 123674759) is 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione is CN(Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1)c1ccc(F)c(C(=O)CCC(=O)c2ccc3sccc3c2)n1.
What is the InChIKey of 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The InChIKey is GNGHKBOQGZXIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN4O4S/c1-41(21-25-4-2-3-5-27(25)32(44)12-10-30(42)22-6-9-29-26(19-22)20-38-40-29)35-15-8-28(37)36(39-35)33(45)13-11-31(43)23-7-14-34-24(18-23)16-17-46-34/h2-9,14-20H,10-13,21H2,1H3,(H,38,40).
What are the key properties of 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione has a molecular weight of 632.72 g/mol, XLogP of 7.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione is sourced from PubChem (CID 123674759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).