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

C26H30ClF2N5O — CID 50906616

IUPAC4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCc4cc(F)cc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H30ClF2N5O/c1-35-10-9-30-20-5-7-21(8-6-20)33-26-14-22(23(27)16-32-26)24-3-2-4-25(34-24)31-15-17-11-18(28)13-19(29)12-17/h2-4,11-14,16,20-21,30H,5-10,15H2,1H3,(H,31,34)(H,32,33)
InChIKeyKDPKNQDJDANEPC-UHFFFAOYSA-N
MW502.01 g/mol
LogP5.65
Rot. Bonds10

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

4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 50906616) has the molecular formula C26H30ClF2N5O and a molecular weight of 502.01 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID50906616
Molecular FormulaC26H30ClF2N5O
Molecular Weight502.01 g/mol
Exact Mass501.21
IUPAC Name4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCc4cc(F)cc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C26H30ClF2N5O/c1-35-10-9-30-20-5-7-21(8-6-20)33-26-14-22(23(27)16-32-26)24-3-2-4-25(34-24)31-15-17-11-18(28)13-19(29)12-17/h2-4,11-14,16,20-21,30H,5-10,15H2,1H3,(H,31,34)(H,32,33)
InChIKeyKDPKNQDJDANEPC-UHFFFAOYSA-N
XLogP5.65
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.01
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 50906616) is 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(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]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is KDPKNQDJDANEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N5O/c1-35-10-9-30-20-5-7-21(8-6-20)33-26-14-22(23(27)16-32-26)24-3-2-4-25(34-24)31-15-17-11-18(28)13-19(29)12-17/h2-4,11-14,16,20-21,30H,5-10,15H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 502.01 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 50906616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).