5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H23F3N4O3 — CID 71185371

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)ccc1F
InChIInChI=1S/C30H23F3N4O3/c31-19-8-16(9-20(32)13-19)10-27(37-28(39)12-18-15-36-26-6-4-21(38)14-23(18)26)29-22(2-1-7-35-29)17-3-5-25(33)24(11-17)30(34)40/h1-9,11,13-15,27,36,38H,10,12H2,(H2,34,40)(H,37,39)/t27-/m0/s1
InChIKeyHCEXAWVUUOUDLX-MHZLTWQESA-N
MW544.53 g/mol
LogP5.09
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71185371) has the molecular formula C30H23F3N4O3 and a molecular weight of 544.53 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71185371
Molecular FormulaC30H23F3N4O3
Molecular Weight544.53 g/mol
Exact Mass544.17
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)ccc1F
InChIInChI=1S/C30H23F3N4O3/c31-19-8-16(9-20(32)13-19)10-27(37-28(39)12-18-15-36-26-6-4-21(38)14-23(18)26)29-22(2-1-7-35-29)17-3-5-25(33)24(11-17)30(34)40/h1-9,11,13-15,27,36,38H,10,12H2,(H2,34,40)(H,37,39)/t27-/m0/s1
InChIKeyHCEXAWVUUOUDLX-MHZLTWQESA-N
XLogP5.09
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.53
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylsulfonyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204486
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 129129523
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 71186908
N-[2-(3,5-difluorophenyl)-1-[3-(3-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 78035792
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
4-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide
CID 71187007
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-1H-indol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186941
3-[2-[2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-6-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
CID 71186703
3-[4-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]pyrimidin-5-yl]benzamide
CID 71186874
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
N-[(1S)-1-[3-(4-ethylphenyl)-2-pyridinyl]-2-phenylethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
CID 90162381
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 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71185371) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is HCEXAWVUUOUDLX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H23F3N4O3/c31-19-8-16(9-20(32)13-19)10-27(37-28(39)12-18-15-36-26-6-4-21(38)14-23(18)26)29-22(2-1-7-35-29)17-3-5-25(33)24(11-17)30(34)40/h1-9,11,13-15,27,36,38H,10,12H2,(H2,34,40)(H,37,39)/t27-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 544.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71185371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).