[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid

C24H26ClFN4O3S — CID 123413522

IUPAC[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid
SMILESO=S(=O)(O)CC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H26ClFN4O3S/c25-21-14-28-24(29-19-9-7-16(8-10-19)15-34(31,32)33)12-20(21)22-5-2-6-23(30-22)27-13-17-3-1-4-18(26)11-17/h1-6,11-12,14,16,19H,7-10,13,15H2,(H,27,30)(H,28,29)(H,31,32,33)
InChIKeyABYBLHQIQOOHLI-UHFFFAOYSA-N
MW505.02 g/mol
LogP5.41
Rot. Bonds8

About [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid

[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid (PubChem CID 123413522) has the molecular formula C24H26ClFN4O3S and a molecular weight of 505.02 g/mol. Its IUPAC name is [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid
PubChem CID123413522
Molecular FormulaC24H26ClFN4O3S
Molecular Weight505.02 g/mol
Exact Mass504.14
IUPAC Name[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid
SMILESO=S(=O)(O)CC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H26ClFN4O3S/c25-21-14-28-24(29-19-9-7-16(8-10-19)15-34(31,32)33)12-20(21)22-5-2-6-23(30-22)27-13-17-3-1-4-18(26)11-17/h1-6,11-12,14,16,19H,7-10,13,15H2,(H,27,30)(H,28,29)(H,31,32,33)
InChIKeyABYBLHQIQOOHLI-UHFFFAOYSA-N
XLogP5.41
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(3-Chloro-pyridin-4-yl)-5-(4-trifluoromethyl-phenyl)-pyrazin-2-yl]-thiomorpholine 1,1-dioxide
CID 24857902
Cdk9-IN-2
CID 49855228
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-2-piperazin-1-ylethanesulfonamide
CID 68347135
1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 50906614
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 50906615
4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 50906616
1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
CID 50906617
4-N-[5-chloro-4-[5-fluoro-6-[(4-methyloxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine
CID 50907027
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50907432
4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
CID 50907643
2-(trans-4-(5'-Chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino) cyclohexylamino)ethanol
CID 50907647
5'-chloro-N6-(3-fluorobenzyl)-N2'-((1R,3S)-3-((methylamino)methyl)cyclopentyl)-2,4'-bipyridine-2',6-diamine
CID 50907863

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid?
The IUPAC name of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid (CID 123413522) is [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid.
What is the SMILES notation for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid?
The canonical SMILES for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid is O=S(=O)(O)CC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid?
The InChIKey is ABYBLHQIQOOHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3S/c25-21-14-28-24(29-19-9-7-16(8-10-19)15-34(31,32)33)12-20(21)22-5-2-6-23(30-22)27-13-17-3-1-4-18(26)11-17/h1-6,11-12,14,16,19H,7-10,13,15H2,(H,27,30)(H,28,29)(H,31,32,33).
What are the key properties of [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid?
[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid has a molecular weight of 505.02 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid is sourced from PubChem (CID 123413522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).