2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid

C29H31ClN4O3 — CID 157274294

IUPAC2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(-c2ccc(Cl)cc2C(=O)O)cc1NC(=O)Cc1ccc(C#N)nc1
InChIInChI=1S/C29H31ClN4O3/c1-18(2)16-34(17-19(3)4)27-10-6-21(24-9-7-22(30)13-25(24)29(36)37)12-26(27)33-28(35)11-20-5-8-23(14-31)32-15-20/h5-10,12-13,15,18-19H,11,16-17H2,1-4H3,(H,33,35)(H,36,37)
InChIKeyAYXGLGJTWNVAHG-UHFFFAOYSA-N
MW519.05 g/mol
LogP6.27
Rot. Bonds10

About 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid

2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid (PubChem CID 157274294) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid
PubChem CID157274294
Molecular FormulaC29H31ClN4O3
Molecular Weight519.05 g/mol
Exact Mass518.21
IUPAC Name2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(-c2ccc(Cl)cc2C(=O)O)cc1NC(=O)Cc1ccc(C#N)nc1
InChIInChI=1S/C29H31ClN4O3/c1-18(2)16-34(17-19(3)4)27-10-6-21(24-9-7-22(30)13-25(24)29(36)37)12-26(27)33-28(35)11-20-5-8-23(14-31)32-15-20/h5-10,12-13,15,18-19H,11,16-17H2,1-4H3,(H,33,35)(H,36,37)
InChIKeyAYXGLGJTWNVAHG-UHFFFAOYSA-N
XLogP6.27
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid with MolForge

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Related Compounds

2-[4-[bis(2-methylpropyl)amino]-3-[(6-cyano-3-pyridinyl)carbamoylamino]phenyl]-5-methoxybenzoic acid
CID 130409343
4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
CID 161057927
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676114
2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
CID 142383536
(2S)-2-[[5-chloro-2-[[2-[6-(6-cyano-3-pyridinyl)-3-pyridinyl]acetyl]amino]-4-pyridinyl]oxy]-N-methylpropanamide
CID 170715450
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-chloro-2,6-difluorophenyl)urea
CID 121469174
2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid
CID 121474541
2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid
CID 158975465
N-[2-[bis(2-methylpropyl)amino]-5-[2-(hydroxymethyl)cyclopropyl]phenyl]-2-(4-methylphenyl)acetamide
CID 134447892
N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 144774057
6-[4-[acetyl(2,2-difluoroethyl)amino]-3-chlorophenyl]-N-[2-(6-cyano-3-pyridinyl)ethyl]pyridine-3-carboxamide
CID 166131002

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid (CID 157274294) is 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid is CC(C)CN(CC(C)C)c1ccc(-c2ccc(Cl)cc2C(=O)O)cc1NC(=O)Cc1ccc(C#N)nc1.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid?
The InChIKey is AYXGLGJTWNVAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-18(2)16-34(17-19(3)4)27-10-6-21(24-9-7-22(30)13-25(24)29(36)37)12-26(27)33-28(35)11-20-5-8-23(14-31)32-15-20/h5-10,12-13,15,18-19H,11,16-17H2,1-4H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid?
2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid has a molecular weight of 519.05 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid is sourced from PubChem (CID 157274294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).