3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C32H28F2N4O2 — CID 162163044

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3ccccc32)c1
InChIInChI=1S/C32H28F2N4O2/c1-20-13-23-7-3-4-11-29(23)38(20)19-30(39)37-28(16-21-14-25(33)18-26(34)15-21)31-27(10-6-12-36-31)22-8-5-9-24(17-22)32(40)35-2/h3-15,17-18,28H,16,19H2,1-2H3,(H,35,40)(H,37,39)/t28-/m0/s1
InChIKeyHJDRJIJGMYHAAM-NDEPHWFRSA-N
MW538.60 g/mol
LogP5.75
Rot. Bonds8

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 162163044) has the molecular formula C32H28F2N4O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID162163044
Molecular FormulaC32H28F2N4O2
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3ccccc32)c1
InChIInChI=1S/C32H28F2N4O2/c1-20-13-23-7-3-4-11-29(23)38(20)19-30(39)37-28(16-21-14-25(33)18-26(34)15-21)31-27(10-6-12-36-31)22-8-5-9-24(17-22)32(40)35-2/h3-15,17-18,28H,16,19H2,1-2H3,(H,35,40)(H,37,39)/t28-/m0/s1
InChIKeyHJDRJIJGMYHAAM-NDEPHWFRSA-N
XLogP5.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 162163044) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3ccccc32)c1.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is HJDRJIJGMYHAAM-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28F2N4O2/c1-20-13-23-7-3-4-11-29(23)38(20)19-30(39)37-28(16-21-14-25(33)18-26(34)15-21)31-27(10-6-12-36-31)22-8-5-9-24(17-22)32(40)35-2/h3-15,17-18,28H,16,19H2,1-2H3,(H,35,40)(H,37,39)/t28-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 538.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 162163044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).