3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C32H28F2N4O2 — CID 162163044

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3ccccc32)c1
InChIInChI=1S/C32H28F2N4O2/c1-20-13-23-7-3-4-11-29(23)38(20)19-30(39)37-28(16-21-14-25(33)18-26(34)15-21)31-27(10-6-12-36-31)22-8-5-9-24(17-22)32(40)35-2/h3-15,17-18,28H,16,19H2,1-2H3,(H,35,40)(H,37,39)/t28-/m0/s1
InChIKeyHJDRJIJGMYHAAM-NDEPHWFRSA-N
MW538.60 g/mol
LogP5.75
Rot. Bonds8

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 162163044) has the molecular formula C32H28F2N4O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID162163044
Molecular FormulaC32H28F2N4O2
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3ccccc32)c1
InChIInChI=1S/C32H28F2N4O2/c1-20-13-23-7-3-4-11-29(23)38(20)19-30(39)37-28(16-21-14-25(33)18-26(34)15-21)31-27(10-6-12-36-31)22-8-5-9-24(17-22)32(40)35-2/h3-15,17-18,28H,16,19H2,1-2H3,(H,35,40)(H,37,39)/t28-/m0/s1
InChIKeyHJDRJIJGMYHAAM-NDEPHWFRSA-N
XLogP5.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 90168103
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162606
3-[2-[(1S)-1-[[2-(5,6-difluoroindazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]benzamide
CID 135215958
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162808
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 90162431
3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
CID 90162611
2-(3-acetyl-2-methylindol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]acetamide
CID 78035823
5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 78024310
3-[2-[(1S)-1-[[2-(3-acetylindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;tert-butyl N-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]carbamate;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2,4-dimethoxyphenyl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5,6-dimethylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-phenylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 162163043
3-[2-[2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 90150099
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-fluoro-3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
CID 129129750
1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 90162590

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 162163044) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3ccccc32)c1.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is HJDRJIJGMYHAAM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28F2N4O2/c1-20-13-23-7-3-4-11-29(23)38(20)19-30(39)37-28(16-21-14-25(33)18-26(34)15-21)31-27(10-6-12-36-31)22-8-5-9-24(17-22)32(40)35-2/h3-15,17-18,28H,16,19H2,1-2H3,(H,35,40)(H,37,39)/t28-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 538.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 162163044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).