5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine

C23H20F4N4OS — CID 89054764

IUPAC5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine
SMILESCOCc1nc(NCCCc2ccc(C(F)(F)F)nc2)sc1-c1ccc2cnc(F)cc2c1
InChIInChI=1S/C23H20F4N4OS/c1-32-13-18-21(15-5-6-16-12-30-20(24)10-17(16)9-15)33-22(31-18)28-8-2-3-14-4-7-19(29-11-14)23(25,26)27/h4-7,9-12H,2-3,8,13H2,1H3,(H,28,31)
InChIKeyFCHJVPHPUSMGNS-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.10
Rot. Bonds8

About 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine

5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine (PubChem CID 89054764) has the molecular formula C23H20F4N4OS and a molecular weight of 476.50 g/mol. Its IUPAC name is 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine
PubChem CID89054764
Molecular FormulaC23H20F4N4OS
Molecular Weight476.50 g/mol
Exact Mass476.13
IUPAC Name5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine
SMILESCOCc1nc(NCCCc2ccc(C(F)(F)F)nc2)sc1-c1ccc2cnc(F)cc2c1
InChIInChI=1S/C23H20F4N4OS/c1-32-13-18-21(15-5-6-16-12-30-20(24)10-17(16)9-15)33-22(31-18)28-8-2-3-14-4-7-19(29-11-14)23(25,26)27/h4-7,9-12H,2-3,8,13H2,1H3,(H,28,31)
InChIKeyFCHJVPHPUSMGNS-UHFFFAOYSA-N
XLogP6.10
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine (CID 89054764) is 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine is COCc1nc(NCCCc2ccc(C(F)(F)F)nc2)sc1-c1ccc2cnc(F)cc2c1.
What is the InChIKey of 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine?
The InChIKey is FCHJVPHPUSMGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4OS/c1-32-13-18-21(15-5-6-16-12-30-20(24)10-17(16)9-15)33-22(31-18)28-8-2-3-14-4-7-19(29-11-14)23(25,26)27/h4-7,9-12H,2-3,8,13H2,1H3,(H,28,31).
What are the key properties of 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine?
5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine has a molecular weight of 476.50 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-N-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 89054764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).