1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine

C19H16F4N6S — CID 75220094

IUPAC1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine
SMILESNC(CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N6S/c20-17-4-13-3-11(1-2-12(13)5-25-17)15-7-27-18(30-15)26-6-14(24)8-29-9-16(28-10-29)19(21,22)23/h1-5,7,9-10,14H,6,8,24H2,(H,26,27)
InChIKeyCWEVKVRAEZATIF-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.15
Rot. Bonds6

About 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine

1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine (PubChem CID 75220094) has the molecular formula C19H16F4N6S and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine
PubChem CID75220094
Molecular FormulaC19H16F4N6S
Molecular Weight436.44 g/mol
Exact Mass436.11
IUPAC Name1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine
SMILESNC(CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N6S/c20-17-4-13-3-11(1-2-12(13)5-25-17)15-7-27-18(30-15)26-6-14(24)8-29-9-16(28-10-29)19(21,22)23/h1-5,7,9-10,14H,6,8,24H2,(H,26,27)
InChIKeyCWEVKVRAEZATIF-UHFFFAOYSA-N
XLogP4.15
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.15
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 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine?
The IUPAC name of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine (CID 75220094) is 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine?
The canonical SMILES for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine is NC(CNc1ncc(-c2ccc3cnc(F)cc3c2)s1)Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine?
The InChIKey is CWEVKVRAEZATIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6S/c20-17-4-13-3-11(1-2-12(13)5-25-17)15-7-27-18(30-15)26-6-14(24)8-29-9-16(28-10-29)19(21,22)23/h1-5,7,9-10,14H,6,8,24H2,(H,26,27).
What are the key properties of 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine?
1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine has a molecular weight of 436.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)imidazol-1-yl]propane-1,2-diamine is sourced from PubChem (CID 75220094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).