(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C24H28ClF3N4O3S — CID 166985916

About (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 166985916) has the molecular formula C24H28ClF3N4O3S and a molecular weight of 545.03 g/mol. Its IUPAC name is (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 166985916
• Molecular Formula: C24H28ClF3N4O3S
• Molecular Weight: 545.03 g/mol
• Exact Mass: 544.15
• IUPAC Name: (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CNC[C@H]1CC[C@H](n2c(S(C)=O)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)C1
• InChI: InChI=1S/C24H28ClF3N4O3S/c1-13-8-17-20(12-31(13)21(33)15-5-7-19(25)18(10-15)24(26,27)28)30-23(36(3)35)32(22(17)34)16-6-4-14(9-16)11-29-2/h5,7,10,13-14,16,29H,4,6,8-9,11-12H2,1-3H3/t13-,14+,16+,36?/m1/s1
• InChIKey: FMHMIUUYYRZOLB-GDZIUVPCSA-N
• XLogP: 3.80
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.03
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 166985916) is (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CNC[C@H]1CC[C@H](n2c(S(C)=O)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)C3)C1.

What is the InChIKey of (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is FMHMIUUYYRZOLB-GDZIUVPCSA-N. The full InChI is InChI=1S/C24H28ClF3N4O3S/c1-13-8-17-20(12-31(13)21(33)15-5-7-19(25)18(10-15)24(26,27)28)30-23(36(3)35)32(22(17)34)16-6-4-14(9-16)11-29-2/h5,7,10,13-14,16,29H,4,6,8-9,11-12H2,1-3H3/t13-,14+,16+,36?/m1/s1.

What are the key properties of (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

(6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 545.03 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[4-chloro-3-(trifluoromethyl)benzoyl]-6-methyl-3-[(1S,3S)-3-(methylaminomethyl)cyclopentyl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166985916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).