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

C29H23FN4O2 — CID 72704505

IUPAC3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C29H23FN4O2/c30-25-16-20(10-11-23(25)19-6-2-1-3-7-19)28(35)34-27(29(36)33-22-12-14-31-15-13-22)17-21-18-32-26-9-5-4-8-24(21)26/h1-16,18,27,32H,17H2,(H,34,35)(H,31,33,36)/t27-/m0/s1
InChIKeyOYRXFSQOEZTMBD-MHZLTWQESA-N
MW478.53 g/mol
LogP5.35
Rot. Bonds7

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

3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide (PubChem CID 72704505) has the molecular formula C29H23FN4O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide
PubChem CID72704505
Molecular FormulaC29H23FN4O2
Molecular Weight478.53 g/mol
Exact Mass478.18
IUPAC Name3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C29H23FN4O2/c30-25-16-20(10-11-23(25)19-6-2-1-3-7-19)28(35)34-27(29(36)33-22-12-14-31-15-13-22)17-21-18-32-26-9-5-4-8-24(21)26/h1-16,18,27,32H,17H2,(H,34,35)(H,31,33,36)/t27-/m0/s1
InChIKeyOYRXFSQOEZTMBD-MHZLTWQESA-N
XLogP5.35
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide?
The IUPAC name of 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide (CID 72704505) is 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide?
The canonical SMILES for 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide?
The InChIKey is OYRXFSQOEZTMBD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H23FN4O2/c30-25-16-20(10-11-23(25)19-6-2-1-3-7-19)28(35)34-27(29(36)33-22-12-14-31-15-13-22)17-21-18-32-26-9-5-4-8-24(21)26/h1-16,18,27,32H,17H2,(H,34,35)(H,31,33,36)/t27-/m0/s1.
What are the key properties of 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide?
3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide has a molecular weight of 478.53 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 72704505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).