(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide

C24H23Cl2F3N4O4S — CID 122505205

IUPAC(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCC[C@H]3C(N)=O)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C24H23Cl2F3N4O4S/c1-2-38(36,37)19-6-5-14(25)8-13(19)10-33-12-31-21-15(23(33)35)9-17(24(27,28)29)16(20(21)26)11-32-7-3-4-18(32)22(30)34/h5-6,8-9,12,18H,2-4,7,10-11H2,1H3,(H2,30,34)/t18-/m0/s1
InChIKeyPRBRAIZQMZMFRG-SFHVURJKSA-N
MW591.44 g/mol
LogP4.01
Rot. Bonds7

About (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122505205) has the molecular formula C24H23Cl2F3N4O4S and a molecular weight of 591.44 g/mol. Its IUPAC name is (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID122505205
Molecular FormulaC24H23Cl2F3N4O4S
Molecular Weight591.44 g/mol
Exact Mass590.08
IUPAC Name(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCC[C@H]3C(N)=O)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C24H23Cl2F3N4O4S/c1-2-38(36,37)19-6-5-14(25)8-13(19)10-33-12-31-21-15(23(33)35)9-17(24(27,28)29)16(20(21)26)11-32-7-3-4-18(32)22(30)34/h5-6,8-9,12,18H,2-4,7,10-11H2,1H3,(H2,30,34)/t18-/m0/s1
InChIKeyPRBRAIZQMZMFRG-SFHVURJKSA-N
XLogP4.01
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide (CID 122505205) is (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)c(CN3CCC[C@H]3C(N)=O)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PRBRAIZQMZMFRG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O4S/c1-2-38(36,37)19-6-5-14(25)8-13(19)10-33-12-31-21-15(23(33)35)9-17(24(27,28)29)16(20(21)26)11-32-7-3-4-18(32)22(30)34/h5-6,8-9,12,18H,2-4,7,10-11H2,1H3,(H2,30,34)/t18-/m0/s1.
What are the key properties of (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 591.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122505205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).