(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid

C21H22BrF3N4O4S — CID 67448498

About (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid

(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid (PubChem CID 67448498) has the molecular formula C21H22BrF3N4O4S and a molecular weight of 563.40 g/mol. Its IUPAC name is (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid.

Molecular Properties

• Compound Name: (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
• PubChem CID: 67448498
• Molecular Formula: C21H22BrF3N4O4S
• Molecular Weight: 563.40 g/mol
• Exact Mass: 562.05
• IUPAC Name: (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
• SMILES: CC#Cc1nc(N(C[C@@H](Cc2ccc(C(F)(F)F)nc2)NC(=O)OC(C)(C)C)C(=O)O)sc1Br
• InChI: InChI=1S/C21H22BrF3N4O4S/c1-5-6-14-16(22)34-17(28-14)29(19(31)32)11-13(27-18(30)33-20(2,3)4)9-12-7-8-15(26-10-12)21(23,24)25/h7-8,10,13H,9,11H2,1-4H3,(H,27,30)(H,31,32)/t13-/m1/s1
• InChIKey: QXWORDRQFPNXRX-CYBMUJFWSA-N
• XLogP: 5.31
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.40
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid?

The IUPAC name of (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid (CID 67448498) is (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid.

What is the SMILES notation for (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid?

The canonical SMILES for (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid is CC#Cc1nc(N(C[C@@H](Cc2ccc(C(F)(F)F)nc2)NC(=O)OC(C)(C)C)C(=O)O)sc1Br.

What is the InChIKey of (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid?

The InChIKey is QXWORDRQFPNXRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22BrF3N4O4S/c1-5-6-14-16(22)34-17(28-14)29(19(31)32)11-13(27-18(30)33-20(2,3)4)9-12-7-8-15(26-10-12)21(23,24)25/h7-8,10,13H,9,11H2,1-4H3,(H,27,30)(H,31,32)/t13-/m1/s1.

What are the key properties of (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid?

(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid has a molecular weight of 563.40 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid is sourced from PubChem (CID 67448498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).