tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate

C29H31ClF3N5O5S — CID 122504982

About tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 122504982) has the molecular formula C29H31ClF3N5O5S and a molecular weight of 654.11 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 122504982
• Molecular Formula: C29H31ClF3N5O5S
• Molecular Weight: 654.11 g/mol
• Exact Mass: 653.17
• IUPAC Name: tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(C#N)c(CN3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C29H31ClF3N5O5S/c1-5-44(41,42)24-7-6-18(30)10-17(24)13-38-16-35-25-20(26(38)39)11-23(29(31,32)33)22(21(25)12-34)15-37-9-8-19(14-37)36-27(40)43-28(2,3)4/h6-7,10-11,16,19H,5,8-9,13-15H2,1-4H3,(H,36,40)/t19-/m1/s1
• InChIKey: ALENEGOKAVWCAD-LJQANCHMSA-N
• XLogP: 4.88
• TPSA: 134.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.11
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate (CID 122504982) is tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(C#N)c(CN3CC[C@@H](NC(=O)OC(C)(C)C)C3)c(C(F)(F)F)cc2c1=O.

What is the InChIKey of tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate?

The InChIKey is ALENEGOKAVWCAD-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31ClF3N5O5S/c1-5-44(41,42)24-7-6-18(30)10-17(24)13-38-16-35-25-20(26(38)39)11-23(29(31,32)33)22(21(25)12-34)15-37-9-8-19(14-37)36-27(40)43-28(2,3)4/h6-7,10-11,16,19H,5,8-9,13-15H2,1-4H3,(H,36,40)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 654.11 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[[3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-8-cyano-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 122504982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).