4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine

C19H16F4N6S — CID 140570140

IUPAC4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
SMILESNc1nc(C[C@@H](N)Cn2cnc(C(F)(F)F)c2)c(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C19H16F4N6S/c20-16-4-12-3-10(1-2-11(12)6-26-16)17-14(28-18(25)30-17)5-13(24)7-29-8-15(27-9-29)19(21,22)23/h1-4,6,8-9,13H,5,7,24H2,(H2,25,28)/t13-/m1/s1
InChIKeySGOMGXJPPQXOLN-CYBMUJFWSA-N
MW436.44 g/mol
LogP3.86
Rot. Bonds5

About 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine

4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine (PubChem CID 140570140) has the molecular formula C19H16F4N6S and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
PubChem CID140570140
Molecular FormulaC19H16F4N6S
Molecular Weight436.44 g/mol
Exact Mass436.11
IUPAC Name4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
SMILESNc1nc(C[C@@H](N)Cn2cnc(C(F)(F)F)c2)c(-c2ccc3cnc(F)cc3c2)s1
InChIInChI=1S/C19H16F4N6S/c20-16-4-12-3-10(1-2-11(12)6-26-16)17-14(28-18(25)30-17)5-13(24)7-29-8-15(27-9-29)19(21,22)23/h1-4,6,8-9,13H,5,7,24H2,(H2,25,28)/t13-/m1/s1
InChIKeySGOMGXJPPQXOLN-CYBMUJFWSA-N
XLogP3.86
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine (CID 140570140) is 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine is Nc1nc(C[C@@H](N)Cn2cnc(C(F)(F)F)c2)c(-c2ccc3cnc(F)cc3c2)s1.
What is the InChIKey of 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
The InChIKey is SGOMGXJPPQXOLN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H16F4N6S/c20-16-4-12-3-10(1-2-11(12)6-26-16)17-14(28-18(25)30-17)5-13(24)7-29-8-15(27-9-29)19(21,22)23/h1-4,6,8-9,13H,5,7,24H2,(H2,25,28)/t13-/m1/s1.
What are the key properties of 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine?
4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine has a molecular weight of 436.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-amino-3-[4-(trifluoromethyl)imidazol-1-yl]propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 140570140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).