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

C22H17F3N6O3 — CID 58182587

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

4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182587) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-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-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58182587
• Molecular Formula: C22H17F3N6O3
• Molecular Weight: 470.41 g/mol
• Exact Mass: 470.13
• IUPAC Name: 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-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=Nc3ncc(C(F)(F)F)cc3C2)no1
• InChI: InChI=1S/C22H17F3N6O3/c1-10(4-16(32)19-13-2-3-18(33)30-21(13)28-9-27-19)17-7-15(31-34-17)14-6-11-5-12(22(23,24)25)8-26-20(11)29-14/h5,7-10H,2-4,6H2,1H3,(H,27,28,30,33)/t10-/m0/s1
• InChIKey: GVZGAGSQQZSKCR-JTQLQIEISA-N
• XLogP: 3.82
• TPSA: 123.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.41
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-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-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182587) is 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-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-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-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-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-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=Nc3ncc(C(F)(F)F)cc3C2)no1.

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

The InChIKey is GVZGAGSQQZSKCR-JTQLQIEISA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-10(4-16(32)19-13-2-3-18(33)30-21(13)28-9-27-19)17-7-15(31-34-17)14-6-11-5-12(22(23,24)25)8-26-20(11)29-14/h5,7-10H,2-4,6H2,1H3,(H,27,28,30,33)/t10-/m0/s1.

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

4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 470.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).