4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine

C26H31ClFN5O2S — CID 66936914

IUPAC4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
SMILESCS(=O)(=O)CCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H31ClFN5O2S/c1-36(34,35)13-12-29-20-8-10-21(11-9-20)32-26-15-22(23(27)17-31-26)24-6-3-7-25(33-24)30-16-18-4-2-5-19(28)14-18/h2-7,14-15,17,20-21,29H,8-13,16H2,1H3,(H,30,33)(H,31,32)
InChIKeyZEXUCLNSSZCDPU-UHFFFAOYSA-N
MW532.09 g/mol
LogP4.91
Rot. Bonds10

About 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine (PubChem CID 66936914) has the molecular formula C26H31ClFN5O2S and a molecular weight of 532.09 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
PubChem CID66936914
Molecular FormulaC26H31ClFN5O2S
Molecular Weight532.09 g/mol
Exact Mass531.19
IUPAC Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
SMILESCS(=O)(=O)CCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H31ClFN5O2S/c1-36(34,35)13-12-29-20-8-10-21(11-9-20)32-26-15-22(23(27)17-31-26)24-6-3-7-25(33-24)30-16-18-4-2-5-19(28)14-18/h2-7,14-15,17,20-21,29H,8-13,16H2,1H3,(H,30,33)(H,31,32)
InChIKeyZEXUCLNSSZCDPU-UHFFFAOYSA-N
XLogP4.91
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.09
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine (CID 66936914) is 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine is CS(=O)(=O)CCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?
The InChIKey is ZEXUCLNSSZCDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O2S/c1-36(34,35)13-12-29-20-8-10-21(11-9-20)32-26-15-22(23(27)17-31-26)24-6-3-7-25(33-24)30-16-18-4-2-5-19(28)14-18/h2-7,14-15,17,20-21,29H,8-13,16H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine has a molecular weight of 532.09 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 66936914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).