4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C30H24F2N4O3 — CID 71186758

IUPAC4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C30H24F2N4O3/c31-21-10-17(11-22(32)14-21)12-27(36-28(38)13-20-16-35-26-8-7-23(37)15-25(20)26)29-24(2-1-9-34-29)18-3-5-19(6-4-18)30(33)39/h1-11,14-16,27,35,37H,12-13H2,(H2,33,39)(H,36,38)/t27-/m0/s1
InChIKeyOBSKDIZTCZNBRJ-MHZLTWQESA-N
MW526.54 g/mol
LogP4.96
Rot. Bonds8

About 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71186758) has the molecular formula C30H24F2N4O3 and a molecular weight of 526.54 g/mol. Its IUPAC name is 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71186758
Molecular FormulaC30H24F2N4O3
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
InChIInChI=1S/C30H24F2N4O3/c31-21-10-17(11-22(32)14-21)12-27(36-28(38)13-20-16-35-26-8-7-23(37)15-25(20)26)29-24(2-1-9-34-29)18-3-5-19(6-4-18)30(33)39/h1-11,14-16,27,35,37H,12-13H2,(H2,33,39)(H,36,38)/t27-/m0/s1
InChIKeyOBSKDIZTCZNBRJ-MHZLTWQESA-N
XLogP4.96
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71186758) is 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1.
What is the InChIKey of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is OBSKDIZTCZNBRJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H24F2N4O3/c31-21-10-17(11-22(32)14-21)12-27(36-28(38)13-20-16-35-26-8-7-23(37)15-25(20)26)29-24(2-1-9-34-29)18-3-5-19(6-4-18)30(33)39/h1-11,14-16,27,35,37H,12-13H2,(H2,33,39)(H,36,38)/t27-/m0/s1.
What are the key properties of 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 526.54 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-hydroxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71186758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).