(2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine

C25H24F4N4OS — CID 46847244

About (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine

(2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine (PubChem CID 46847244) has the molecular formula C25H24F4N4OS and a molecular weight of 504.55 g/mol. Its IUPAC name is (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine.

Molecular Properties

• Compound Name: (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
• PubChem CID: 46847244
• Molecular Formula: C25H24F4N4OS
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.16
• IUPAC Name: (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine
• SMILES: COCc1nc(NC[C@@H](N)[C@@H](C)c2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnc(F)cc2c1
• InChI: InChI=1S/C25H24F4N4OS/c1-14(15-5-7-19(8-6-15)25(27,28)29)20(30)12-32-24-33-21(13-34-2)23(35-24)16-3-4-17-11-31-22(26)10-18(17)9-16/h3-11,14,20H,12-13,30H2,1-2H3,(H,32,33)/t14-,20+/m0/s1
• InChIKey: FUIWULBIKCQYMB-VBKZILBWSA-N
• XLogP: 6.21
• TPSA: 73.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?

The IUPAC name of (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine (CID 46847244) is (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine.

What is the SMILES notation for (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?

The canonical SMILES for (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine is COCc1nc(NC[C@@H](N)[C@@H](C)c2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnc(F)cc2c1.

What is the InChIKey of (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?

The InChIKey is FUIWULBIKCQYMB-VBKZILBWSA-N. The full InChI is InChI=1S/C25H24F4N4OS/c1-14(15-5-7-19(8-6-15)25(27,28)29)20(30)12-32-24-33-21(13-34-2)23(35-24)16-3-4-17-11-31-22(26)10-18(17)9-16/h3-11,14,20H,12-13,30H2,1-2H3,(H,32,33)/t14-,20+/m0/s1.

What are the key properties of (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine?

(2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine has a molecular weight of 504.55 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-N-[5-(3-fluoroisoquinolin-6-yl)-4-(methoxymethyl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]butane-1,2-diamine is sourced from PubChem (CID 46847244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).