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

C38H31F3N4O4S — CID 123802270

IUPAC1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESCN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3sccc3c2)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C38H31F3N4O4S/c1-45(21-26-4-2-3-5-29(26)34(48)13-11-32(46)23-6-10-31-27(19-23)20-42-44-31)22-28-8-9-30(38(39,40)41)37(43-28)35(49)14-12-33(47)24-7-15-36-25(18-24)16-17-50-36/h2-10,15-20H,11-14,21-22H2,1H3,(H,42,44)
InChIKeyMZVDQKBIMOBPOO-UHFFFAOYSA-N
MW696.75 g/mol
LogP8.52
Rot. Bonds14

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

1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione (PubChem CID 123802270) has the molecular formula C38H31F3N4O4S and a molecular weight of 696.75 g/mol. Its IUPAC name is 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-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-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
PubChem CID123802270
Molecular FormulaC38H31F3N4O4S
Molecular Weight696.75 g/mol
Exact Mass696.20
IUPAC Name1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESCN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3sccc3c2)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C38H31F3N4O4S/c1-45(21-26-4-2-3-5-29(26)34(48)13-11-32(46)23-6-10-31-27(19-23)20-42-44-31)22-28-8-9-30(38(39,40)41)37(43-28)35(49)14-12-33(47)24-7-15-36-25(18-24)16-17-50-36/h2-10,15-20H,11-14,21-22H2,1H3,(H,42,44)
InChIKeyMZVDQKBIMOBPOO-UHFFFAOYSA-N
XLogP8.52
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-[2-(1-benzothiophen-2-yl)phenyl]-4-fluoropyrrolidine-2-carboxamide
CID 138626466
N-[(3R)-1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 56591139
N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3-(2-methylpyridin-4-yl)-1H-indazole-5-carboxamide
CID 56591381
N-[(3R)-1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 56591441
N-[(3R,6S)-6-(dimethylcarbamoyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 70652299
N-[(3R,6S)-6-(diethylcarbamoyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 70652300
N-[(3R,6S)-6-(3-fluoro-3-methylazetidine-1-carbonyl)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 89506465
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
N-[(5-fluoro-3-pyridinyl)methyl]-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 130194068
N-[(5-fluoro-3-pyridinyl)methyl]-5-[2-(1H-indazole-5-carbonylamino)acetyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 130194069
5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-N-[[5-(trifluoromethyl)naphthalen-1-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 130194086
N-(2-fluoro-4-pyridinyl)-5-[(2R)-2-(1H-indazole-5-carbonylamino)butanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 130194209

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-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-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione (CID 123802270) is 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-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-(trifluoromethyl)-2-pyridinyl]methyl-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-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione is CN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3sccc3c2)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.
What is the InChIKey of 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The InChIKey is MZVDQKBIMOBPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N4O4S/c1-45(21-26-4-2-3-5-29(26)34(48)13-11-32(46)23-6-10-31-27(19-23)20-42-44-31)22-28-8-9-30(38(39,40)41)37(43-28)35(49)14-12-33(47)24-7-15-36-25(18-24)16-17-50-36/h2-10,15-20H,11-14,21-22H2,1H3,(H,42,44).
What are the key properties of 1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
1-[2-[[[6-[4-(1-benzothiophen-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione has a molecular weight of 696.75 g/mol, XLogP of 8.52, 14 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-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione is sourced from PubChem (CID 123802270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).