(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one

C32H42F3N5O3S2 — CID 21088149

IUPAC(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3nc(C(F)(F)F)nc4cc(C(C)(C)C)sc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C32H42F3N5O3S2/c1-19(2)39(6)21-12-13-25(20(16-21)18-45(42,43)22-10-8-7-9-11-22)40-15-14-23(29(40)41)36-28-27-24(17-26(44-27)31(3,4)5)37-30(38-28)32(33,34)35/h7-11,17,19-21,23,25H,12-16,18H2,1-6H3,(H,36,37,38)/t20-,21+,23-,25-/m0/s1
InChIKeyIZFCQKOGYOBZEN-UPPNCUKMSA-N
MW665.85 g/mol
LogP6.37
Rot. Bonds8

About (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one (PubChem CID 21088149) has the molecular formula C32H42F3N5O3S2 and a molecular weight of 665.85 g/mol. Its IUPAC name is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
PubChem CID21088149
Molecular FormulaC32H42F3N5O3S2
Molecular Weight665.85 g/mol
Exact Mass665.27
IUPAC Name(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3nc(C(F)(F)F)nc4cc(C(C)(C)C)sc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C32H42F3N5O3S2/c1-19(2)39(6)21-12-13-25(20(16-21)18-45(42,43)22-10-8-7-9-11-22)40-15-14-23(29(40)41)36-28-27-24(17-26(44-27)31(3,4)5)37-30(38-28)32(33,34)35/h7-11,17,19-21,23,25H,12-16,18H2,1-6H3,(H,36,37,38)/t20-,21+,23-,25-/m0/s1
InChIKeyIZFCQKOGYOBZEN-UPPNCUKMSA-N
XLogP6.37
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.85
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-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-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one (CID 21088149) is (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](Nc3nc(C(F)(F)F)nc4cc(C(C)(C)C)sc34)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
The InChIKey is IZFCQKOGYOBZEN-UPPNCUKMSA-N. The full InChI is InChI=1S/C32H42F3N5O3S2/c1-19(2)39(6)21-12-13-25(20(16-21)18-45(42,43)22-10-8-7-9-11-22)40-15-14-23(29(40)41)36-28-27-24(17-26(44-27)31(3,4)5)37-30(38-28)32(33,34)35/h7-11,17,19-21,23,25H,12-16,18H2,1-6H3,(H,36,37,38)/t20-,21+,23-,25-/m0/s1.
What are the key properties of (3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one?
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one has a molecular weight of 665.85 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 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-tert-butyl-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-2-one is sourced from PubChem (CID 21088149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).