4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol

C21H20ClF2N3O — CID 58127285

IUPAC4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol
SMILESOCCCCc1cc(-c2cccc(NCc3cc(F)cc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C21H20ClF2N3O/c22-19-13-25-17(4-1-2-7-28)11-18(19)20-5-3-6-21(27-20)26-12-14-8-15(23)10-16(24)9-14/h3,5-6,8-11,13,28H,1-2,4,7,12H2,(H,26,27)
InChIKeyCIVWZMZVUUNSHY-UHFFFAOYSA-N
MW403.86 g/mol
LogP5.00
Rot. Bonds8

About 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol

4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol (PubChem CID 58127285) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol.

Molecular Properties

Compound Name4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol
PubChem CID58127285
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC Name4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol
SMILESOCCCCc1cc(-c2cccc(NCc3cc(F)cc(F)c3)n2)c(Cl)cn1
InChIInChI=1S/C21H20ClF2N3O/c22-19-13-25-17(4-1-2-7-28)11-18(19)20-5-3-6-21(27-20)26-12-14-8-15(23)10-16(24)9-14/h3,5-6,8-11,13,28H,1-2,4,7,12H2,(H,26,27)
InChIKeyCIVWZMZVUUNSHY-UHFFFAOYSA-N
XLogP5.00
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.86
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol with MolForge

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Related Compounds

V-116517
CID 57770545
Cgp-60474
CID 644215
3-((5-(6-((3-Chlorophenyl)amino)pyrazinyl)-3-pyridinyl)amino)-1-propanol
CID 5330387
Pyrazine-Pyridine Biheteroaryl 39
CID 5330388
Pyrazine-Pyridine Biheteroaryl 70
CID 5330394
Pyrazine-Pyridine deriv. 47
CID 5330403
Pyrazine-Pyridine deriv. 51
CID 5330404
Cdk9-IN-2
CID 49855228
Pyrazine-Pyridine Biheteroaryl 19
CID 5330361
Pyrazine-Pyridine Biheteroaryl 79
CID 5330396
2-[3-Chloro-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-2-yl]-1-[(3-chlorophenyl)methylamino]ethanol
CID 135964427
2-[2-[(3-Chlorophenyl)methylamino]-2-hydroxyethyl]-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-oxidopyridin-1-ium-3-carbonitrile
CID 135964432

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol?
The IUPAC name of 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol (CID 58127285) is 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol.
What is the SMILES notation for 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol?
The canonical SMILES for 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol is OCCCCc1cc(-c2cccc(NCc3cc(F)cc(F)c3)n2)c(Cl)cn1.
What is the InChIKey of 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol?
The InChIKey is CIVWZMZVUUNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c22-19-13-25-17(4-1-2-7-28)11-18(19)20-5-3-6-21(27-20)26-12-14-8-15(23)10-16(24)9-14/h3,5-6,8-11,13,28H,1-2,4,7,12H2,(H,26,27).
What are the key properties of 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol?
4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol has a molecular weight of 403.86 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[6-[(3,5-difluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]butan-1-ol is sourced from PubChem (CID 58127285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).