N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide

C26H31ClFN5O2S — CID 70793963

IUPACN-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H31ClFN5O2S/c1-2-36(34,35)31-16-18-9-11-21(12-10-18)32-26-14-22(23(27)17-30-26)24-7-4-8-25(33-24)29-15-19-5-3-6-20(28)13-19/h3-8,13-14,17-18,21,31H,2,9-12,15-16H2,1H3,(H,29,33)(H,30,32)
InChIKeyAPNZKVCAIGMCNL-UHFFFAOYSA-N
MW532.09 g/mol
LogP5.46
Rot. Bonds10

About N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide

N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide (PubChem CID 70793963) has the molecular formula C26H31ClFN5O2S and a molecular weight of 532.09 g/mol. Its IUPAC name is N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
PubChem CID70793963
Molecular FormulaC26H31ClFN5O2S
Molecular Weight532.09 g/mol
Exact Mass531.19
IUPAC NameN-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H31ClFN5O2S/c1-2-36(34,35)31-16-18-9-11-21(12-10-18)32-26-14-22(23(27)17-30-26)24-7-4-8-25(33-24)29-15-19-5-3-6-20(28)13-19/h3-8,13-14,17-18,21,31H,2,9-12,15-16H2,1H3,(H,29,33)(H,30,32)
InChIKeyAPNZKVCAIGMCNL-UHFFFAOYSA-N
XLogP5.46
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.09
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide (CID 70793963) is N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide?
The InChIKey is APNZKVCAIGMCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O2S/c1-2-36(34,35)31-16-18-9-11-21(12-10-18)32-26-14-22(23(27)17-30-26)24-7-4-8-25(33-24)29-15-19-5-3-6-20(28)13-19/h3-8,13-14,17-18,21,31H,2,9-12,15-16H2,1H3,(H,29,33)(H,30,32).
What are the key properties of N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide?
N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide has a molecular weight of 532.09 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide is sourced from PubChem (CID 70793963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).