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

C21H22ClF2N5 — CID 70793977

IUPACN'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine
SMILESNCCCCNc1cc(-c2cccc(NCc3cc(F)cc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C21H22ClF2N5/c22-18-13-28-21(26-7-2-1-6-25)11-17(18)19-4-3-5-20(29-19)27-12-14-8-15(23)10-16(24)9-14/h3-5,8-11,13H,1-2,6-7,12,25H2,(H,26,28)(H,27,29)
InChIKeyLZMOOKCALNXDSH-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.84
Rot. Bonds9

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

N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine (PubChem CID 70793977) has the molecular formula C21H22ClF2N5 and a molecular weight of 417.89 g/mol. Its IUPAC name is N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine
PubChem CID70793977
Molecular FormulaC21H22ClF2N5
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine
SMILESNCCCCNc1cc(-c2cccc(NCc3cc(F)cc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C21H22ClF2N5/c22-18-13-28-21(26-7-2-1-6-25)11-17(18)19-4-3-5-20(29-19)27-12-14-8-15(23)10-16(24)9-14/h3-5,8-11,13H,1-2,6-7,12,25H2,(H,26,28)(H,27,29)
InChIKeyLZMOOKCALNXDSH-UHFFFAOYSA-N
XLogP4.84
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-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 N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine?
The IUPAC name of N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine (CID 70793977) is N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine.
What is the SMILES notation for N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine?
The canonical SMILES for N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine is NCCCCNc1cc(-c2cccc(NCc3cc(F)cc(F)c3)n2)c(Cl)cn1.
What is the InChIKey of N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine?
The InChIKey is LZMOOKCALNXDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5/c22-18-13-28-21(26-7-2-1-6-25)11-17(18)19-4-3-5-20(29-19)27-12-14-8-15(23)10-16(24)9-14/h3-5,8-11,13H,1-2,6-7,12,25H2,(H,26,28)(H,27,29).
What are the key properties of N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine?
N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine has a molecular weight of 417.89 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butane-1,4-diamine is sourced from PubChem (CID 70793977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).