2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid

C29H33FN4O3 — CID 146310695

IUPAC2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid
SMILESCCCN(c1cc(NC(=O)Nc2ccc(C)cc2)cc(-c2cc(F)ccc2C(=O)O)n1)C1CCCCC1
InChIInChI=1S/C29H33FN4O3/c1-3-15-34(23-7-5-4-6-8-23)27-18-22(32-29(37)31-21-12-9-19(2)10-13-21)17-26(33-27)25-16-20(30)11-14-24(25)28(35)36/h9-14,16-18,23H,3-8,15H2,1-2H3,(H,35,36)(H2,31,32,33,37)
InChIKeyUGKSWXUPMDSLCE-UHFFFAOYSA-N
MW504.61 g/mol
LogP7.09
Rot. Bonds8

About 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid

2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid (PubChem CID 146310695) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid
PubChem CID146310695
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC Name2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid
SMILESCCCN(c1cc(NC(=O)Nc2ccc(C)cc2)cc(-c2cc(F)ccc2C(=O)O)n1)C1CCCCC1
InChIInChI=1S/C29H33FN4O3/c1-3-15-34(23-7-5-4-6-8-23)27-18-22(32-29(37)31-21-12-9-19(2)10-13-21)17-26(33-27)25-16-20(30)11-14-24(25)28(35)36/h9-14,16-18,23H,3-8,15H2,1-2H3,(H,35,36)(H2,31,32,33,37)
InChIKeyUGKSWXUPMDSLCE-UHFFFAOYSA-N
XLogP7.09
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
CID 86764315
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124971538
2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide
CID 146320680
N-cycloheptyl-4-fluoro-N,2-dimethylbenzamide
CID 113268593
5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121469140

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid (CID 146310695) is 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid is CCCN(c1cc(NC(=O)Nc2ccc(C)cc2)cc(-c2cc(F)ccc2C(=O)O)n1)C1CCCCC1.
What is the InChIKey of 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid?
The InChIKey is UGKSWXUPMDSLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-3-15-34(23-7-5-4-6-8-23)27-18-22(32-29(37)31-21-12-9-19(2)10-13-21)17-26(33-27)25-16-20(30)11-14-24(25)28(35)36/h9-14,16-18,23H,3-8,15H2,1-2H3,(H,35,36)(H2,31,32,33,37).
What are the key properties of 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid?
2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid has a molecular weight of 504.61 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid is sourced from PubChem (CID 146310695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).