2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid

C30H24F2N4O3 — CID 178082086

IUPAC2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid
SMILESN#Cc1ccc(CCNC(C(=O)Nc2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cn2)c2ccccc2)cc1
InChIInChI=1S/C30H24F2N4O3/c31-30(32,29(38)39)25-13-10-22(11-14-25)24-12-15-26(35-19-24)36-28(37)27(23-4-2-1-3-5-23)34-17-16-20-6-8-21(18-33)9-7-20/h1-15,19,27,34H,16-17H2,(H,38,39)(H,35,36,37)
InChIKeySGPIISIUXWYDGX-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.31
Rot. Bonds10

About 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid

2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid (PubChem CID 178082086) has the molecular formula C30H24F2N4O3 and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid
PubChem CID178082086
Molecular FormulaC30H24F2N4O3
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid
SMILESN#Cc1ccc(CCNC(C(=O)Nc2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cn2)c2ccccc2)cc1
InChIInChI=1S/C30H24F2N4O3/c31-30(32,29(38)39)25-13-10-22(11-14-25)24-12-15-26(35-19-24)36-28(37)27(23-4-2-1-3-5-23)34-17-16-20-6-8-21(18-33)9-7-20/h1-15,19,27,34H,16-17H2,(H,38,39)(H,35,36,37)
InChIKeySGPIISIUXWYDGX-UHFFFAOYSA-N
XLogP5.31
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyanophenyl)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426165
(2S)-2-[2-(4-cyanophenyl)ethylamino]-2-phenyl-N-(5-pyrazolidin-4-yl-2-pyridinyl)acetamide
CID 164515055
2-[2-(4-cyanophenyl)ethylamino]-2-(4-methylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597287
(2S)-2-(4-cyanophenyl)-2-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 160974493
(2S)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methoxy-4-methylpiperidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426010
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-ethyl-2-oxoimidazolidin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426462
N-[5-(1-acetylpiperidin-4-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetamide
CID 154694146
2-[2-(4-cyanophenyl)ethylamino]-N-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-2-phenylacetamide
CID 139426182
2-[2-(4-cyanophenyl)ethylamino]-N-[6-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597426
2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426164
2-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597525
N-[5-(1-acetylpiperidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetamide
CID 175622897

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid (CID 178082086) is 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid is N#Cc1ccc(CCNC(C(=O)Nc2ccc(-c3ccc(C(F)(F)C(=O)O)cc3)cn2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is SGPIISIUXWYDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O3/c31-30(32,29(38)39)25-13-10-22(11-14-25)24-12-15-26(35-19-24)36-28(37)27(23-4-2-1-3-5-23)34-17-16-20-6-8-21(18-33)9-7-20/h1-15,19,27,34H,16-17H2,(H,38,39)(H,35,36,37).
What are the key properties of 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid?
2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 526.54 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[2-[2-(4-cyanophenyl)ethylamino]-2-phenylacetyl]amino]-3-pyridinyl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 178082086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).