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

C24H25Cl2F3N4O3S — CID 122504859

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

7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122504859) has the molecular formula C24H25Cl2F3N4O3S and a molecular weight of 577.46 g/mol. Its IUPAC name is 7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
• PubChem CID: 122504859
• Molecular Formula: C24H25Cl2F3N4O3S
• Molecular Weight: 577.46 g/mol
• Exact Mass: 576.10
• IUPAC Name: 7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CC[C@H](CN)C3)c(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C24H25Cl2F3N4O3S/c1-2-37(35,36)20-4-3-16(25)7-15(20)11-33-13-31-22-17(23(33)34)8-19(24(27,28)29)18(21(22)26)12-32-6-5-14(9-30)10-32/h3-4,7-8,13-14H,2,5-6,9-12,30H2,1H3/t14-/m1/s1
• InChIKey: RJRGAJVXZAEEEK-CQSZACIVSA-N
• XLogP: 4.34
• TPSA: 98.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.46
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122504859) is 7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

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

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

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

The InChIKey is RJRGAJVXZAEEEK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25Cl2F3N4O3S/c1-2-37(35,36)20-4-3-16(25)7-15(20)11-33-13-31-22-17(23(33)34)8-19(24(27,28)29)18(21(22)26)12-32-6-5-14(9-30)10-32/h3-4,7-8,13-14H,2,5-6,9-12,30H2,1H3/t14-/m1/s1.

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

7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 577.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122504859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).