N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

C29H20F3N5O — CID 86719828

IUPACN-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
SMILESN#Cc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccn1
InChIInChI=1S/C29H20F3N5O/c30-20-3-4-26-25(14-20)19(16-36-26)12-28(38)37-27(10-17-8-21(31)13-22(32)9-17)29-24(2-1-6-35-29)18-5-7-34-23(11-18)15-33/h1-9,11,13-14,16,27,36H,10,12H2,(H,37,38)/t27-/m0/s1
InChIKeyBZPFFWBGRKCCGN-MHZLTWQESA-N
MW511.51 g/mol
LogP5.56
Rot. Bonds7

About N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide

N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (PubChem CID 86719828) has the molecular formula C29H20F3N5O and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
PubChem CID86719828
Molecular FormulaC29H20F3N5O
Molecular Weight511.51 g/mol
Exact Mass511.16
IUPAC NameN-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
SMILESN#Cc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccn1
InChIInChI=1S/C29H20F3N5O/c30-20-3-4-26-25(14-20)19(16-36-26)12-28(38)37-27(10-17-8-21(31)13-22(32)9-17)29-24(2-1-6-35-29)18-5-7-34-23(11-18)15-33/h1-9,11,13-14,16,27,36H,10,12H2,(H,37,38)/t27-/m0/s1
InChIKeyBZPFFWBGRKCCGN-MHZLTWQESA-N
XLogP5.56
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide (CID 86719828) is N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is N#Cc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccn1.
What is the InChIKey of N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
The InChIKey is BZPFFWBGRKCCGN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H20F3N5O/c30-20-3-4-26-25(14-20)19(16-36-26)12-28(38)37-27(10-17-8-21(31)13-22(32)9-17)29-24(2-1-6-35-29)18-5-7-34-23(11-18)15-33/h1-9,11,13-14,16,27,36H,10,12H2,(H,37,38)/t27-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide?
N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide has a molecular weight of 511.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(2-cyano-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide is sourced from PubChem (CID 86719828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).