ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C31H36F3N5O5S2 — CID 134170777

IUPACethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2Cc3sc(C(=O)NCc4ccc(S(=O)(=O)CCC5CCCC5)cc4)nc3[C@@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C31H36F3N5O5S2/c1-4-44-29(41)22-16-36-30(38-26(22)31(32,33)34)39-17-23-24(25(39)18(2)3)37-28(45-23)27(40)35-15-20-9-11-21(12-10-20)46(42,43)14-13-19-7-5-6-8-19/h9-12,16,18-19,25H,4-8,13-15,17H2,1-3H3,(H,35,40)/t25-/m0/s1
InChIKeyDGPCVSGMPGHEOH-VWLOTQADSA-N
MW679.79 g/mol
LogP6.13
Rot. Bonds11

About ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 134170777) has the molecular formula C31H36F3N5O5S2 and a molecular weight of 679.79 g/mol. Its IUPAC name is ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID134170777
Molecular FormulaC31H36F3N5O5S2
Molecular Weight679.79 g/mol
Exact Mass679.21
IUPAC Nameethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2Cc3sc(C(=O)NCc4ccc(S(=O)(=O)CCC5CCCC5)cc4)nc3[C@@H]2C(C)C)nc1C(F)(F)F
InChIInChI=1S/C31H36F3N5O5S2/c1-4-44-29(41)22-16-36-30(38-26(22)31(32,33)34)39-17-23-24(25(39)18(2)3)37-28(45-23)27(40)35-15-20-9-11-21(12-10-20)46(42,43)14-13-19-7-5-6-8-19/h9-12,16,18-19,25H,4-8,13-15,17H2,1-3H3,(H,35,40)/t25-/m0/s1
InChIKeyDGPCVSGMPGHEOH-VWLOTQADSA-N
XLogP6.13
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 134170777) is ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2Cc3sc(C(=O)NCc4ccc(S(=O)(=O)CCC5CCCC5)cc4)nc3[C@@H]2C(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is DGPCVSGMPGHEOH-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36F3N5O5S2/c1-4-44-29(41)22-16-36-30(38-26(22)31(32,33)34)39-17-23-24(25(39)18(2)3)37-28(45-23)27(40)35-15-20-9-11-21(12-10-20)46(42,43)14-13-19-7-5-6-8-19/h9-12,16,18-19,25H,4-8,13-15,17H2,1-3H3,(H,35,40)/t25-/m0/s1.
What are the key properties of ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 679.79 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-2-[[4-(2-cyclopentylethylsulfonyl)phenyl]methylcarbamoyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 134170777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).