(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C31H37ClF3N5O5S — CID 69036867

IUPAC(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(Cl)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36ClN5O3S.C2HF3O2/c1-19(2)34(3)22-10-12-27(20(15-22)17-39(37,38)23-7-5-4-6-8-23)35-14-13-26(29(35)36)33-28-24-16-21(30)9-11-25(24)31-18-32-28;3-2(4,5)1(6)7/h4-9,11,16,18-20,22,26-27H,10,12-15,17H2,1-3H3,(H,31,32,33);(H,6,7)/t20-,22+,26-,27-;/m0./s1
InChIKeyIZSCMOKWAUSXQX-GYTBSIGDSA-N
MW684.18 g/mol
LogP5.28
Rot. Bonds8

About (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 69036867) has the molecular formula C31H37ClF3N5O5S and a molecular weight of 684.18 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID69036867
Molecular FormulaC31H37ClF3N5O5S
Molecular Weight684.18 g/mol
Exact Mass683.22
IUPAC Name(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(Cl)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36ClN5O3S.C2HF3O2/c1-19(2)34(3)22-10-12-27(20(15-22)17-39(37,38)23-7-5-4-6-8-23)35-14-13-26(29(35)36)33-28-24-16-21(30)9-11-25(24)31-18-32-28;3-2(4,5)1(6)7/h4-9,11,16,18-20,22,26-27H,10,12-15,17H2,1-3H3,(H,31,32,33);(H,6,7)/t20-,22+,26-,27-;/m0./s1
InChIKeyIZSCMOKWAUSXQX-GYTBSIGDSA-N
XLogP5.28
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.18
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 69036867) is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(Cl)cc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is IZSCMOKWAUSXQX-GYTBSIGDSA-N. The full InChI is InChI=1S/C29H36ClN5O3S.C2HF3O2/c1-19(2)34(3)22-10-12-27(20(15-22)17-39(37,38)23-7-5-4-6-8-23)35-14-13-26(29(35)36)33-28-24-16-21(30)9-11-25(24)31-18-32-28;3-2(4,5)1(6)7/h4-9,11,16,18-20,22,26-27H,10,12-15,17H2,1-3H3,(H,31,32,33);(H,6,7)/t20-,22+,26-,27-;/m0./s1.
What are the key properties of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 684.18 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69036867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).