N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid

C46H32F6N4O4S2 — CID 87500995

IUPACN-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
SMILESNC(=O)CNC(=O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.O=C(O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C24H18F3N3O2S.C22H14F3NO2S/c25-24(26,27)17-5-1-3-14(9-17)10-18-11-15-4-2-6-19(22(15)33-18)20-12-16(7-8-29-20)23(32)30-13-21(28)31;23-22(24,25)16-5-1-3-13(9-16)10-17-11-14-4-2-6-18(20(14)29-17)19-12-15(21(27)28)7-8-26-19/h1-9,11-12H,10,13H2,(H2,28,31)(H,30,32);1-9,11-12H,10H2,(H,27,28)
InChIKeyYBCLTOPVVBOWDR-UHFFFAOYSA-N
MW882.91 g/mol
LogP11.06
Rot. Bonds10

About N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid

N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid (PubChem CID 87500995) has the molecular formula C46H32F6N4O4S2 and a molecular weight of 882.91 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
PubChem CID87500995
Molecular FormulaC46H32F6N4O4S2
Molecular Weight882.91 g/mol
Exact Mass882.18
IUPAC NameN-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
SMILESNC(=O)CNC(=O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.O=C(O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C24H18F3N3O2S.C22H14F3NO2S/c25-24(26,27)17-5-1-3-14(9-17)10-18-11-15-4-2-6-19(22(15)33-18)20-12-16(7-8-29-20)23(32)30-13-21(28)31;23-22(24,25)16-5-1-3-13(9-16)10-17-11-14-4-2-6-18(20(14)29-17)19-12-15(21(27)28)7-8-26-19/h1-9,11-12H,10,13H2,(H2,28,31)(H,30,32);1-9,11-12H,10H2,(H,27,28)
InChIKeyYBCLTOPVVBOWDR-UHFFFAOYSA-N
XLogP11.06
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.91
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid?
The IUPAC name of N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid (CID 87500995) is N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid is NC(=O)CNC(=O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.O=C(O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid?
The InChIKey is YBCLTOPVVBOWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2S.C22H14F3NO2S/c25-24(26,27)17-5-1-3-14(9-17)10-18-11-15-4-2-6-19(22(15)33-18)20-12-16(7-8-29-20)23(32)30-13-21(28)31;23-22(24,25)16-5-1-3-13(9-16)10-17-11-14-4-2-6-18(20(14)29-17)19-12-15(21(27)28)7-8-26-19/h1-9,11-12H,10,13H2,(H2,28,31)(H,30,32);1-9,11-12H,10H2,(H,27,28).
What are the key properties of N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid?
N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid has a molecular weight of 882.91 g/mol, XLogP of 11.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxamide;2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 87500995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).