8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one

C24H25Cl2F3N4O4S — CID 118042969

About 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 118042969) has the molecular formula C24H25Cl2F3N4O4S and a molecular weight of 593.46 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

• Compound Name: 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
• PubChem CID: 118042969
• Molecular Formula: C24H25Cl2F3N4O4S
• Molecular Weight: 593.46 g/mol
• Exact Mass: 592.09
• IUPAC Name: 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@@H](NC)C3)c(OC(F)(F)F)cc2c1=O
• InChI: InChI=1S/C24H25Cl2F3N4O4S/c1-3-38(35,36)20-5-4-15(25)8-14(20)10-33-13-31-22-17(23(33)34)9-19(37-24(27,28)29)18(21(22)26)12-32-7-6-16(11-32)30-2/h4-5,8-9,13,16,30H,3,6-7,10-12H2,1-2H3/t16-/m1/s1
• InChIKey: QSYYRRWPYSRDTR-MRXNPFEDSA-N
• XLogP: 4.24
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.46
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one?

The IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one (CID 118042969) is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one.

What is the SMILES notation for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one?

The canonical SMILES for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@@H](NC)C3)c(OC(F)(F)F)cc2c1=O.

What is the InChIKey of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one?

The InChIKey is QSYYRRWPYSRDTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25Cl2F3N4O4S/c1-3-38(35,36)20-5-4-15(25)8-14(20)10-33-13-31-22-17(23(33)34)9-19(37-24(27,28)29)18(21(22)26)12-32-7-6-16(11-32)30-2/h4-5,8-9,13,16,30H,3,6-7,10-12H2,1-2H3/t16-/m1/s1.

What are the key properties of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one?

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 593.46 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3R)-3-(methylamino)pyrrolidin-1-yl]methyl]-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 118042969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).