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

C25H23F3N6O3 — CID 58182650

About 4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-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-[6-(dimethylamino)-5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182650) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-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-[6-(dimethylamino)-5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58182650
• Molecular Formula: C25H23F3N6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: 4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-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=Nc3cc(N(C)C)c(C(F)(F)F)cc3C2)no1
• InChI: InChI=1S/C25H23F3N6O3/c1-12(6-20(35)23-14-4-5-22(36)32-24(14)30-11-29-23)21-10-18(33-37-21)17-8-13-7-15(25(26,27)28)19(34(2)3)9-16(13)31-17/h7,9-12H,4-6,8H2,1-3H3,(H,29,30,32,36)/t12-/m0/s1
• InChIKey: OBOCIRRCKLAHOP-LBPRGKRZSA-N
• XLogP: 4.49
• TPSA: 113.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-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-[6-(dimethylamino)-5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182650) is 4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-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-[6-(dimethylamino)-5-(trifluoromethyl)-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-[6-(dimethylamino)-5-(trifluoromethyl)-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=Nc3cc(N(C)C)c(C(F)(F)F)cc3C2)no1.

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

The InChIKey is OBOCIRRCKLAHOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-12(6-20(35)23-14-4-5-22(36)32-24(14)30-11-29-23)21-10-18(33-37-21)17-8-13-7-15(25(26,27)28)19(34(2)3)9-16(13)31-17/h7,9-12H,4-6,8H2,1-3H3,(H,29,30,32,36)/t12-/m0/s1.

What are the key properties of 4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-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-[6-(dimethylamino)-5-(trifluoromethyl)-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 512.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[3-[6-(dimethylamino)-5-(trifluoromethyl)-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 58182650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).