8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

C33H30F3N5O4 — CID 58182525

About 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182525) has the molecular formula C33H30F3N5O4 and a molecular weight of 617.63 g/mol. Its IUPAC name is 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58182525
• Molecular Formula: C33H30F3N5O4
• Molecular Weight: 617.63 g/mol
• Exact Mass: 617.22
• IUPAC Name: 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(C)cc(C)c1CN1C(=O)CCc2c(C(=O)C[C@H](C)c3cc(C4=Nc5ccc(C(F)(F)F)cc5C4)no3)ncnc21
• InChI: InChI=1S/C33H30F3N5O4/c1-17-9-18(2)23(29(10-17)44-4)15-41-30(43)8-6-22-31(37-16-38-32(22)41)27(42)11-19(3)28-14-26(40-45-28)25-13-20-12-21(33(34,35)36)5-7-24(20)39-25/h5,7,9-10,12,14,16,19H,6,8,11,13,15H2,1-4H3/t19-/m0/s1
• InChIKey: RNFLMJQAIZMGDX-IBGZPJMESA-N
• XLogP: 6.64
• TPSA: 110.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (CID 58182525) is 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is COc1cc(C)cc(C)c1CN1C(=O)CCc2c(C(=O)C[C@H](C)c3cc(C4=Nc5ccc(C(F)(F)F)cc5C4)no3)ncnc21.

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

The InChIKey is RNFLMJQAIZMGDX-IBGZPJMESA-N. The full InChI is InChI=1S/C33H30F3N5O4/c1-17-9-18(2)23(29(10-17)44-4)15-41-30(43)8-6-22-31(37-16-38-32(22)41)27(42)11-19(3)28-14-26(40-45-28)25-13-20-12-21(33(34,35)36)5-7-24(20)39-25/h5,7,9-10,12,14,16,19H,6,8,11,13,15H2,1-4H3/t19-/m0/s1.

What are the key properties of 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?

8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 617.63 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).