N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine

C20H26ClF3N4S — CID 177006210

IUPACN-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine
SMILESCC(CCCCN)CCN(C)c1cc(F)c(SNc2cccc(F)n2)c(F)c1Cl
InChIInChI=1S/C20H26ClF3N4S/c1-13(6-3-4-10-25)9-11-28(2)15-12-14(22)20(19(24)18(15)21)29-27-17-8-5-7-16(23)26-17/h5,7-8,12-13H,3-4,6,9-11,25H2,1-2H3,(H,26,27)
InChIKeyKVNZTDAWGWVXPG-UHFFFAOYSA-N
MW446.97 g/mol
LogP5.86
Rot. Bonds11

About N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine

N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine (PubChem CID 177006210) has the molecular formula C20H26ClF3N4S and a molecular weight of 446.97 g/mol. Its IUPAC name is N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine.

Molecular Properties

Compound NameN-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine
PubChem CID177006210
Molecular FormulaC20H26ClF3N4S
Molecular Weight446.97 g/mol
Exact Mass446.15
IUPAC NameN-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine
SMILESCC(CCCCN)CCN(C)c1cc(F)c(SNc2cccc(F)n2)c(F)c1Cl
InChIInChI=1S/C20H26ClF3N4S/c1-13(6-3-4-10-25)9-11-28(2)15-12-14(22)20(19(24)18(15)21)29-27-17-8-5-7-16(23)26-17/h5,7-8,12-13H,3-4,6,9-11,25H2,1-2H3,(H,26,27)
InChIKeyKVNZTDAWGWVXPG-UHFFFAOYSA-N
XLogP5.86
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.97
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine?
The IUPAC name of N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine (CID 177006210) is N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine.
What is the SMILES notation for N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine?
The canonical SMILES for N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine is CC(CCCCN)CCN(C)c1cc(F)c(SNc2cccc(F)n2)c(F)c1Cl.
What is the InChIKey of N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine?
The InChIKey is KVNZTDAWGWVXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N4S/c1-13(6-3-4-10-25)9-11-28(2)15-12-14(22)20(19(24)18(15)21)29-27-17-8-5-7-16(23)26-17/h5,7-8,12-13H,3-4,6,9-11,25H2,1-2H3,(H,26,27).
What are the key properties of N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine?
N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine has a molecular weight of 446.97 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)amino]sulfanylphenyl]-N,3-dimethylheptane-1,7-diamine is sourced from PubChem (CID 177006210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).