(3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one

C24H32F3N5O — CID 68768752

IUPAC(3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](C)C1
InChIInChI=1S/C24H32F3N5O/c1-14(2)31(4)17-6-8-21(15(3)11-17)32-10-9-20(23(32)33)30-22-18-12-16(24(25,26)27)5-7-19(18)28-13-29-22/h5,7,12-15,17,20-21H,6,8-11H2,1-4H3,(H,28,29,30)/t15-,17-,20+,21+/m1/s1
InChIKeyOMYCNGWSNJQBPO-SLWXAUBPSA-N
MW463.55 g/mol
LogP4.56
Rot. Bonds5

About (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one

(3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (PubChem CID 68768752) has the molecular formula C24H32F3N5O and a molecular weight of 463.55 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
PubChem CID68768752
Molecular FormulaC24H32F3N5O
Molecular Weight463.55 g/mol
Exact Mass463.26
IUPAC Name(3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](C)C1
InChIInChI=1S/C24H32F3N5O/c1-14(2)31(4)17-6-8-21(15(3)11-17)32-10-9-20(23(32)33)30-22-18-12-16(24(25,26)27)5-7-19(18)28-13-29-22/h5,7,12-15,17,20-21H,6,8-11H2,1-4H3,(H,28,29,30)/t15-,17-,20+,21+/m1/s1
InChIKeyOMYCNGWSNJQBPO-SLWXAUBPSA-N
XLogP4.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (CID 68768752) is (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](C)C1.
What is the InChIKey of (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is OMYCNGWSNJQBPO-SLWXAUBPSA-N. The full InChI is InChI=1S/C24H32F3N5O/c1-14(2)31(4)17-6-8-21(15(3)11-17)32-10-9-20(23(32)33)30-22-18-12-16(24(25,26)27)5-7-19(18)28-13-29-22/h5,7,12-15,17,20-21H,6,8-11H2,1-4H3,(H,28,29,30)/t15-,17-,20+,21+/m1/s1.
What are the key properties of (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
(3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 463.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2R,4R)-2-methyl-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 68768752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).