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

C25H29ClFN5 — CID 50906614

IUPAC1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H29ClFN5/c1-32(2)20-11-9-19(10-12-20)30-25-14-21(22(26)16-29-25)23-7-4-8-24(31-23)28-15-17-5-3-6-18(27)13-17/h3-8,13-14,16,19-20H,9-12,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyNFXMNCJEQDESFS-UHFFFAOYSA-N
MW453.99 g/mol
LogP5.83
Rot. Bonds7

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

1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 50906614) has the molecular formula C25H29ClFN5 and a molecular weight of 453.99 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID50906614
Molecular FormulaC25H29ClFN5
Molecular Weight453.99 g/mol
Exact Mass453.21
IUPAC Name1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H29ClFN5/c1-32(2)20-11-9-19(10-12-20)30-25-14-21(22(26)16-29-25)23-7-4-8-24(31-23)28-15-17-5-3-6-18(27)13-17/h3-8,13-14,16,19-20H,9-12,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyNFXMNCJEQDESFS-UHFFFAOYSA-N
XLogP5.83
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 50906614) is 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CN(C)C1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is NFXMNCJEQDESFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5/c1-32(2)20-11-9-19(10-12-20)30-25-14-21(22(26)16-29-25)23-7-4-8-24(31-23)28-15-17-5-3-6-18(27)13-17/h3-8,13-14,16,19-20H,9-12,15H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 453.99 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 50906614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).