4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

C23H18BrFN4O2 — CID 72704300

IUPAC4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Br)cc1F
InChIInChI=1S/C23H18BrFN4O2/c24-15-5-6-18(19(25)12-15)22(30)29-21(23(31)28-16-7-9-26-10-8-16)11-14-13-27-20-4-2-1-3-17(14)20/h1-10,12-13,21,27H,11H2,(H,29,30)(H,26,28,31)/t21-/m0/s1
InChIKeyRWFARQNIVSHYNK-NRFANRHFSA-N
MW481.33 g/mol
LogP4.44
Rot. Bonds6

About 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide

4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (PubChem CID 72704300) has the molecular formula C23H18BrFN4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
PubChem CID72704300
Molecular FormulaC23H18BrFN4O2
Molecular Weight481.33 g/mol
Exact Mass480.06
IUPAC Name4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Br)cc1F
InChIInChI=1S/C23H18BrFN4O2/c24-15-5-6-18(19(25)12-15)22(30)29-21(23(31)28-16-7-9-26-10-8-16)11-14-13-27-20-4-2-1-3-17(14)20/h1-10,12-13,21,27H,11H2,(H,29,30)(H,26,28,31)/t21-/m0/s1
InChIKeyRWFARQNIVSHYNK-NRFANRHFSA-N
XLogP4.44
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide (CID 72704300) is 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
The InChIKey is RWFARQNIVSHYNK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18BrFN4O2/c24-15-5-6-18(19(25)12-15)22(30)29-21(23(31)28-16-7-9-26-10-8-16)11-14-13-27-20-4-2-1-3-17(14)20/h1-10,12-13,21,27H,11H2,(H,29,30)(H,26,28,31)/t21-/m0/s1.
What are the key properties of 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide?
4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide has a molecular weight of 481.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 72704300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).