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

C23H24ClF2N5 — CID 66936965

IUPAC4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3ccc(F)c(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C23H24ClF2N5/c24-19-13-28-22(30-17-6-4-16(27)5-7-17)11-18(19)21-9-8-20(26)23(31-21)29-12-14-2-1-3-15(25)10-14/h1-3,8-11,13,16-17H,4-7,12,27H2,(H,28,30)(H,29,31)
InChIKeySVUBSMHXRRJCSH-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.37
Rot. Bonds6

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

4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 66936965) has the molecular formula C23H24ClF2N5 and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID66936965
Molecular FormulaC23H24ClF2N5
Molecular Weight443.93 g/mol
Exact Mass443.17
IUPAC Name4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3ccc(F)c(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C23H24ClF2N5/c24-19-13-28-22(30-17-6-4-16(27)5-7-17)11-18(19)21-9-8-20(26)23(31-21)29-12-14-2-1-3-15(25)10-14/h1-3,8-11,13,16-17H,4-7,12,27H2,(H,28,30)(H,29,31)
InChIKeySVUBSMHXRRJCSH-UHFFFAOYSA-N
XLogP5.37
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.37
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-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 66936965) is 4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3ccc(F)c(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is SVUBSMHXRRJCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5/c24-19-13-28-22(30-17-6-4-16(27)5-7-17)11-18(19)21-9-8-20(26)23(31-21)29-12-14-2-1-3-15(25)10-14/h1-3,8-11,13,16-17H,4-7,12,27H2,(H,28,30)(H,29,31).
What are the key properties of 4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 443.93 g/mol, XLogP of 5.37, 6 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-[5-fluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66936965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).