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

C22H19F4N5OS — CID 87285965

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

[2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol (PubChem CID 87285965) has the molecular formula C22H19F4N5OS and a molecular weight of 477.49 g/mol. Its IUPAC name is [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol
• PubChem CID: 87285965
• Molecular Formula: C22H19F4N5OS
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.12
• IUPAC Name: [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol
• SMILES: N[C@@H](CNc1nc(CO)c(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C22H19F4N5OS/c23-19-7-15-6-13(2-3-14(15)9-29-19)20-17(11-32)31-21(33-20)30-10-16(27)5-12-1-4-18(28-8-12)22(24,25)26/h1-4,6-9,16,32H,5,10-11,27H2,(H,30,31)/t16-/m1/s1
• InChIKey: BGIJJKQEBXLUEH-MRXNPFEDSA-N
• XLogP: 4.39
• TPSA: 96.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol?

The IUPAC name of [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol (CID 87285965) is [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol.

What is the SMILES notation for [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol?

The canonical SMILES for [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol is N[C@@H](CNc1nc(CO)c(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1.

What is the InChIKey of [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol?

The InChIKey is BGIJJKQEBXLUEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19F4N5OS/c23-19-7-15-6-13(2-3-14(15)9-29-19)20-17(11-32)31-21(33-20)30-10-16(27)5-12-1-4-18(28-8-12)22(24,25)26/h1-4,6-9,16,32H,5,10-11,27H2,(H,30,31)/t16-/m1/s1.

What are the key properties of [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol?

[2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol has a molecular weight of 477.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 87285965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).