(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine

C23H21F3N4S — CID 87403424

IUPAC(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESCC(F)(F)c1ccc(C[C@@H](N)CNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cc1
InChIInChI=1S/C23H21F3N4S/c1-23(25,26)18-6-2-14(3-7-18)8-19(27)12-29-22-30-13-20(31-22)15-4-5-16-11-28-21(24)10-17(16)9-15/h2-7,9-11,13,19H,8,12,27H2,1H3,(H,29,30)/t19-/m1/s1
InChIKeyJYYHEWWFBMIXPW-LJQANCHMSA-N
MW442.51 g/mol
LogP5.59
Rot. Bonds7

About (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine

(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (PubChem CID 87403424) has the molecular formula C23H21F3N4S and a molecular weight of 442.51 g/mol. Its IUPAC name is (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
PubChem CID87403424
Molecular FormulaC23H21F3N4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Name(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESCC(F)(F)c1ccc(C[C@@H](N)CNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cc1
InChIInChI=1S/C23H21F3N4S/c1-23(25,26)18-6-2-14(3-7-18)8-19(27)12-29-22-30-13-20(31-22)15-4-5-16-11-28-21(24)10-17(16)9-15/h2-7,9-11,13,19H,8,12,27H2,1H3,(H,29,30)/t19-/m1/s1
InChIKeyJYYHEWWFBMIXPW-LJQANCHMSA-N
XLogP5.59
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine (CID 87403424) is (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is CC(F)(F)c1ccc(C[C@@H](N)CNc2ncc(-c3ccc4cnc(F)cc4c3)s2)cc1.
What is the InChIKey of (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The InChIKey is JYYHEWWFBMIXPW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21F3N4S/c1-23(25,26)18-6-2-14(3-7-18)8-19(27)12-29-22-30-13-20(31-22)15-4-5-16-11-28-21(24)10-17(16)9-15/h2-7,9-11,13,19H,8,12,27H2,1H3,(H,29,30)/t19-/m1/s1.
What are the key properties of (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine?
(2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine has a molecular weight of 442.51 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 87403424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).