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

C24H27ClFN5 — CID 66936924

IUPAC4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H27ClFN5/c1-27-18-8-10-19(11-9-18)30-24-13-20(21(25)15-29-24)22-6-3-7-23(31-22)28-14-16-4-2-5-17(26)12-16/h2-7,12-13,15,18-19,27H,8-11,14H2,1H3,(H,28,31)(H,29,30)
InChIKeyGPDLUBYGZKEYRZ-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.49
Rot. Bonds7

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

4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 66936924) has the molecular formula C24H27ClFN5 and a molecular weight of 439.97 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID66936924
Molecular FormulaC24H27ClFN5
Molecular Weight439.97 g/mol
Exact Mass439.19
IUPAC Name4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H27ClFN5/c1-27-18-8-10-19(11-9-18)30-24-13-20(21(25)15-29-24)22-6-3-7-23(31-22)28-14-16-4-2-5-17(26)12-16/h2-7,12-13,15,18-19,27H,8-11,14H2,1H3,(H,28,31)(H,29,30)
InChIKeyGPDLUBYGZKEYRZ-UHFFFAOYSA-N
XLogP5.49
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine (CID 66936924) is 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(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-methylcyclohexane-1,4-diamine?
The InChIKey is GPDLUBYGZKEYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5/c1-27-18-8-10-19(11-9-18)30-24-13-20(21(25)15-29-24)22-6-3-7-23(31-22)28-14-16-4-2-5-17(26)12-16/h2-7,12-13,15,18-19,27H,8-11,14H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 439.97 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 66936924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).