4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C23H18F3N5O5S — CID 58182545

About 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182545) has the molecular formula C23H18F3N5O5S and a molecular weight of 533.49 g/mol. Its IUPAC name is 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58182545
• Molecular Formula: C23H18F3N5O5S
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.10
• IUPAC Name: 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3ccc(S(=O)(=O)C(F)(F)F)cc3C2)no1
• InChI: InChI=1S/C23H18F3N5O5S/c1-11(6-18(32)21-14-3-5-20(33)30-22(14)28-10-27-21)19-9-17(31-36-19)16-8-12-7-13(2-4-15(12)29-16)37(34,35)23(24,25)26/h2,4,7,9-11H,3,5-6,8H2,1H3,(H,27,28,30,33)/t11-/m0/s1
• InChIKey: PPUALNZSXJMOIL-NSHDSACASA-N
• XLogP: 3.70
• TPSA: 144.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182545) is 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3ccc(S(=O)(=O)C(F)(F)F)cc3C2)no1.

What is the InChIKey of 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PPUALNZSXJMOIL-NSHDSACASA-N. The full InChI is InChI=1S/C23H18F3N5O5S/c1-11(6-18(32)21-14-3-5-20(33)30-22(14)28-10-27-21)19-9-17(31-36-19)16-8-12-7-13(2-4-15(12)29-16)37(34,35)23(24,25)26/h2,4,7,9-11H,3,5-6,8H2,1H3,(H,27,28,30,33)/t11-/m0/s1.

What are the key properties of 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 533.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).