(3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

C25H20ClF3N4O3 — CID 147169915

About (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

(3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (PubChem CID 147169915) has the molecular formula C25H20ClF3N4O3 and a molecular weight of 516.91 g/mol. Its IUPAC name is (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
• PubChem CID: 147169915
• Molecular Formula: C25H20ClF3N4O3
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.12
• IUPAC Name: (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
• SMILES: C[C@H](CC(=O)c1ncnc(C#CCCCO)c1Cl)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
• InChI: InChI=1S/C25H20ClF3N4O3/c1-14(9-21(35)24-23(26)18(30-13-31-24)5-3-2-4-8-34)22-12-20(33-36-22)19-11-15-10-16(25(27,28)29)6-7-17(15)32-19/h6-7,10,12-14,34H,2,4,8-9,11H2,1H3/t14-/m1/s1
• InChIKey: BXNFGIHAOJJYMV-CQSZACIVSA-N
• XLogP: 5.31
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The IUPAC name of (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (CID 147169915) is (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

What is the SMILES notation for (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The canonical SMILES for (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is C[C@H](CC(=O)c1ncnc(C#CCCCO)c1Cl)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.

What is the InChIKey of (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

The InChIKey is BXNFGIHAOJJYMV-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3/c1-14(9-21(35)24-23(26)18(30-13-31-24)5-3-2-4-8-34)22-12-20(33-36-22)19-11-15-10-16(25(27,28)29)6-7-17(15)32-19/h6-7,10,12-14,34H,2,4,8-9,11H2,1H3/t14-/m1/s1.

What are the key properties of (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?

(3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 516.91 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 147169915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).