4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one

C26H30F3N3O3S — CID 162763099

About 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one

4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162763099) has the molecular formula C26H30F3N3O3S and a molecular weight of 521.61 g/mol. Its IUPAC name is 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162763099
• Molecular Formula: C26H30F3N3O3S
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.20
• IUPAC Name: 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC[C@@](C)(Cc1ncnc2c1cc(C1CCS(=O)(=O)CC1C)c(=O)n2C)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H30F3N3O3S/c1-5-26(3,20-8-6-7-17(22(20)27)23(28)29)12-21-19-11-18(16-9-10-36(34,35)13-15(16)2)25(33)32(4)24(19)31-14-30-21/h6-8,11,14-16,23H,5,9-10,12-13H2,1-4H3/t15?,16?,26-/m0/s1
• InChIKey: CQZAFQBERYBZQT-RHDIPHDTSA-N
• XLogP: 4.85
• TPSA: 81.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 162763099) is 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one is CC[C@@](C)(Cc1ncnc2c1cc(C1CCS(=O)(=O)CC1C)c(=O)n2C)c1cccc(C(F)F)c1F.

What is the InChIKey of 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CQZAFQBERYBZQT-RHDIPHDTSA-N. The full InChI is InChI=1S/C26H30F3N3O3S/c1-5-26(3,20-8-6-7-17(22(20)27)23(28)29)12-21-19-11-18(16-9-10-36(34,35)13-15(16)2)25(33)32(4)24(19)31-14-30-21/h6-8,11,14-16,23H,5,9-10,12-13H2,1-4H3/t15?,16?,26-/m0/s1.

What are the key properties of 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one?

4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 521.61 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162763099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).