N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine

C22H19F3N4S — CID 89054610

IUPACN-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
SMILESCC(F)(F)c1ccc(CCCNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1
InChIInChI=1S/C22H19F3N4S/c1-22(24,25)19-7-4-14(11-27-19)3-2-8-26-21-29-13-18(30-21)15-5-6-16-12-28-20(23)10-17(16)9-15/h4-7,9-13H,2-3,8H2,1H3,(H,26,29)
InChIKeyMZCKZLZERZWESB-UHFFFAOYSA-N
MW428.48 g/mol
LogP6.05
Rot. Bonds7

About N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine

N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine (PubChem CID 89054610) has the molecular formula C22H19F3N4S and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
PubChem CID89054610
Molecular FormulaC22H19F3N4S
Molecular Weight428.48 g/mol
Exact Mass428.13
IUPAC NameN-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
SMILESCC(F)(F)c1ccc(CCCNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1
InChIInChI=1S/C22H19F3N4S/c1-22(24,25)19-7-4-14(11-27-19)3-2-8-26-21-29-13-18(30-21)15-5-6-16-12-28-20(23)10-17(16)9-15/h4-7,9-13H,2-3,8H2,1H3,(H,26,29)
InChIKeyMZCKZLZERZWESB-UHFFFAOYSA-N
XLogP6.05
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine (CID 89054610) is N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine is CC(F)(F)c1ccc(CCCNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cn1.
What is the InChIKey of N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The InChIKey is MZCKZLZERZWESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4S/c1-22(24,25)19-7-4-14(11-27-19)3-2-8-26-21-29-13-18(30-21)15-5-6-16-12-28-20(23)10-17(16)9-15/h4-7,9-13H,2-3,8H2,1H3,(H,26,29).
What are the key properties of N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine has a molecular weight of 428.48 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 89054610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).