2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid

C23H21ClF3N5O5 — CID 166985844

About 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid

2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 166985844) has the molecular formula C23H21ClF3N5O5 and a molecular weight of 539.90 g/mol. Its IUPAC name is 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 166985844
• Molecular Formula: C23H21ClF3N5O5
• Molecular Weight: 539.90 g/mol
• Exact Mass: 539.12
• IUPAC Name: 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid
• SMILES: CC(C)Nc1nc2c(c(=O)n1-c1nc(C(=O)O)co1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C23H21ClF3N5O5/c1-10(2)28-21-29-16-8-31(18(33)12-4-5-15(24)14(7-12)23(25,26)27)11(3)6-13(16)19(34)32(21)22-30-17(9-37-22)20(35)36/h4-5,7,9-11H,6,8H2,1-3H3,(H,28,29)(H,35,36)/t11-/m1/s1
• InChIKey: UYRJUMUFMCHPJS-LLVKDONJSA-N
• XLogP: 4.00
• TPSA: 130.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.90
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid (CID 166985844) is 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid is CC(C)Nc1nc2c(c(=O)n1-c1nc(C(=O)O)co1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C2.

What is the InChIKey of 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is UYRJUMUFMCHPJS-LLVKDONJSA-N. The full InChI is InChI=1S/C23H21ClF3N5O5/c1-10(2)28-21-29-16-8-31(18(33)12-4-5-15(24)14(7-12)23(25,26)27)11(3)6-13(16)19(34)32(21)22-30-17(9-37-22)20(35)36/h4-5,7,9-11H,6,8H2,1-3H3,(H,28,29)(H,35,36)/t11-/m1/s1.

What are the key properties of 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid?

2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 539.90 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 166985844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).