3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

C30H23F3N4O2 — CID 71185046

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(F)ccc23)c1
InChIInChI=1S/C30H23F3N4O2/c31-21-6-7-24-20(16-36-26(24)15-21)13-28(38)37-27(11-17-9-22(32)14-23(33)10-17)29-25(5-2-8-35-29)18-3-1-4-19(12-18)30(34)39/h1-10,12,14-16,27,36H,11,13H2,(H2,34,39)(H,37,38)/t27-/m0/s1
InChIKeyZFOPABSAQLUADC-MHZLTWQESA-N
MW528.53 g/mol
LogP5.39
Rot. Bonds8

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71185046) has the molecular formula C30H23F3N4O2 and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71185046
Molecular FormulaC30H23F3N4O2
Molecular Weight528.53 g/mol
Exact Mass528.18
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(F)ccc23)c1
InChIInChI=1S/C30H23F3N4O2/c31-21-6-7-24-20(16-36-26(24)15-21)13-28(38)37-27(11-17-9-22(32)14-23(33)10-17)29-25(5-2-8-35-29)18-3-1-4-19(12-18)30(34)39/h1-10,12,14-16,27,36H,11,13H2,(H2,34,39)(H,37,38)/t27-/m0/s1
InChIKeyZFOPABSAQLUADC-MHZLTWQESA-N
XLogP5.39
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71185046) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(F)ccc23)c1.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is ZFOPABSAQLUADC-MHZLTWQESA-N. The full InChI is InChI=1S/C30H23F3N4O2/c31-21-6-7-24-20(16-36-26(24)15-21)13-28(38)37-27(11-17-9-22(32)14-23(33)10-17)29-25(5-2-8-35-29)18-3-1-4-19(12-18)30(34)39/h1-10,12,14-16,27,36H,11,13H2,(H2,34,39)(H,37,38)/t27-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 528.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71185046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).