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

C23H24ClF2N5 — CID 50908321

IUPAC4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(NCc4cc(F)cc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C23H24ClF2N5/c24-20-13-29-23(30-18-6-4-17(27)5-7-18)11-19(20)21-2-1-3-22(31-21)28-12-14-8-15(25)10-16(26)9-14/h1-3,8-11,13,17-18H,4-7,12,27H2,(H,28,31)(H,29,30)
InChIKeyDXCNZWURIZVZKK-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.37
Rot. Bonds6

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

4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50908321) has the molecular formula C23H24ClF2N5 and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50908321
Molecular FormulaC23H24ClF2N5
Molecular Weight443.93 g/mol
Exact Mass443.17
IUPAC Name4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cccc(NCc4cc(F)cc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C23H24ClF2N5/c24-20-13-29-23(30-18-6-4-17(27)5-7-18)11-19(20)21-2-1-3-22(31-21)28-12-14-8-15(25)10-16(26)9-14/h1-3,8-11,13,17-18H,4-7,12,27H2,(H,28,31)(H,29,30)
InChIKeyDXCNZWURIZVZKK-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-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50908321) is 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3cccc(NCc4cc(F)cc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is DXCNZWURIZVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5/c24-20-13-29-23(30-18-6-4-17(27)5-7-18)11-19(20)21-2-1-3-22(31-21)28-12-14-8-15(25)10-16(26)9-14/h1-3,8-11,13,17-18H,4-7,12,27H2,(H,28,31)(H,29,30).
What are the key properties of 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)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-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50908321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).