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

C25H34F3N5O2 — CID 68769802

IUPAC(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCOC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C25H34F3N5O2/c1-15(2)32(3)18-6-8-22(16(11-18)13-35-4)33-10-9-21(24(33)34)31-23-19-12-17(25(26,27)28)5-7-20(19)29-14-30-23/h5,7,12,14-16,18,21-22H,6,8-11,13H2,1-4H3,(H,29,30,31)/t16-,18+,21-,22-/m0/s1
InChIKeyQJQMEUAVQLMKRZ-REIYTJMXSA-N
MW493.57 g/mol
LogP4.19
Rot. Bonds7

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

(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (PubChem CID 68769802) has the molecular formula C25H34F3N5O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-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-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
PubChem CID68769802
Molecular FormulaC25H34F3N5O2
Molecular Weight493.57 g/mol
Exact Mass493.27
IUPAC Name(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
SMILESCOC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C25H34F3N5O2/c1-15(2)32(3)18-6-8-22(16(11-18)13-35-4)33-10-9-21(24(33)34)31-23-19-12-17(25(26,27)28)5-7-20(19)29-14-30-23/h5,7,12,14-16,18,21-22H,6,8-11,13H2,1-4H3,(H,29,30,31)/t16-,18+,21-,22-/m0/s1
InChIKeyQJQMEUAVQLMKRZ-REIYTJMXSA-N
XLogP4.19
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one (CID 68769802) is (3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of (3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is QJQMEUAVQLMKRZ-REIYTJMXSA-N. The full InChI is InChI=1S/C25H34F3N5O2/c1-15(2)32(3)18-6-8-22(16(11-18)13-35-4)33-10-9-21(24(33)34)31-23-19-12-17(25(26,27)28)5-7-20(19)29-14-30-23/h5,7,12,14-16,18,21-22H,6,8-11,13H2,1-4H3,(H,29,30,31)/t16-,18+,21-,22-/m0/s1.
What are the key properties of (3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one?
(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 493.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 68769802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).