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

C27H26FN5O3 — CID 72705460

IUPAC2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCOCC2)cc1F
InChIInChI=1S/C27H26FN5O3/c28-23-16-20(33-11-13-36-14-12-33)5-6-22(23)26(34)32-25(27(35)31-19-7-9-29-10-8-19)15-18-17-30-24-4-2-1-3-21(18)24/h1-10,16-17,25,30H,11-15H2,(H,32,34)(H,29,31,35)/t25-/m0/s1
InChIKeySOQRPSUSKVOKHL-VWLOTQADSA-N
MW487.54 g/mol
LogP3.52
Rot. Bonds7

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

2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 72705460) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide
PubChem CID72705460
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCOCC2)cc1F
InChIInChI=1S/C27H26FN5O3/c28-23-16-20(33-11-13-36-14-12-33)5-6-22(23)26(34)32-25(27(35)31-19-7-9-29-10-8-19)15-18-17-30-24-4-2-1-3-21(18)24/h1-10,16-17,25,30H,11-15H2,(H,32,34)(H,29,31,35)/t25-/m0/s1
InChIKeySOQRPSUSKVOKHL-VWLOTQADSA-N
XLogP3.52
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide?
The IUPAC name of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide (CID 72705460) is 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)c1ccc(N2CCOCC2)cc1F.
What is the InChIKey of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide?
The InChIKey is SOQRPSUSKVOKHL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26FN5O3/c28-23-16-20(33-11-13-36-14-12-33)5-6-22(23)26(34)32-25(27(35)31-19-7-9-29-10-8-19)15-18-17-30-24-4-2-1-3-21(18)24/h1-10,16-17,25,30H,11-15H2,(H,32,34)(H,29,31,35)/t25-/m0/s1.
What are the key properties of 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide?
2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 487.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 72705460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).