4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide

C32H28F2N4O3 — CID 71187007

IUPAC4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C32H28F2N4O3/c1-38(2)32(41)21-7-5-20(6-8-21)26-4-3-11-35-31(26)29(14-19-12-23(33)16-24(34)13-19)37-30(40)15-22-18-36-28-10-9-25(39)17-27(22)28/h3-13,16-18,29,36,39H,14-15H2,1-2H3,(H,37,40)
InChIKeyQUBZNINJBLTLAL-UHFFFAOYSA-N
MW554.60 g/mol
LogP5.56
Rot. Bonds8

About 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide

4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 71187007) has the molecular formula C32H28F2N4O3 and a molecular weight of 554.60 g/mol. Its IUPAC name is 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID71187007
Molecular FormulaC32H28F2N4O3
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C32H28F2N4O3/c1-38(2)32(41)21-7-5-20(6-8-21)26-4-3-11-35-31(26)29(14-19-12-23(33)16-24(34)13-19)37-30(40)15-22-18-36-28-10-9-25(39)17-27(22)28/h3-13,16-18,29,36,39H,14-15H2,1-2H3,(H,37,40)
InChIKeyQUBZNINJBLTLAL-UHFFFAOYSA-N
XLogP5.56
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 71186908
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71185371
N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 78035792
N-[(1S)-1-[3-(4-ethylphenyl)-2-pyridinyl]-2-phenylethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 90162381
N-[1-(3-bromo-2-pyridinyl)-2-(3-fluoro-5-methylphenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 148787953
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 118357818
4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 135215849
N-[2-(3,5-difluorophenyl)-1-[3-(3-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 78035788
2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]ethyl]acetamide
CID 90162398
3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]amino]ethyl]-1H-indol-5-ol
CID 135215801
N-tert-butyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71185048
N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 86719828

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide (CID 71187007) is 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1.
What is the InChIKey of 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is QUBZNINJBLTLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O3/c1-38(2)32(41)21-7-5-20(6-8-21)26-4-3-11-35-31(26)29(14-19-12-23(33)16-24(34)13-19)37-30(40)15-22-18-36-28-10-9-25(39)17-27(22)28/h3-13,16-18,29,36,39H,14-15H2,1-2H3,(H,37,40).
What are the key properties of 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide?
4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 554.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 71187007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).