methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

C33H32ClF3N4O4S2 — CID 58985038

IUPACmethyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc([C@@H]2C[C@H](N3CCC(F)(F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1
InChIInChI=1S/C33H32ClF3N4O4S2/c1-45-30(43)7-6-21-16-38-32(47-21)27-14-20(40-10-8-33(36,37)9-11-40)17-41(27)29(42)13-19-12-24(34)26(15-25(19)35)39-31(44)23-18-46-28-5-3-2-4-22(23)28/h2-5,12,15-16,18,20,27H,6-11,13-14,17H2,1H3,(H,39,44)/t20-,27-/m0/s1
InChIKeyPXAHIKLCCXNCBX-DCFHFQCYSA-N
MW705.22 g/mol
LogP7.12
Rot. Bonds9

About methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 58985038) has the molecular formula C33H32ClF3N4O4S2 and a molecular weight of 705.22 g/mol. Its IUPAC name is methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID58985038
Molecular FormulaC33H32ClF3N4O4S2
Molecular Weight705.22 g/mol
Exact Mass704.15
IUPAC Namemethyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc([C@@H]2C[C@H](N3CCC(F)(F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1
InChIInChI=1S/C33H32ClF3N4O4S2/c1-45-30(43)7-6-21-16-38-32(47-21)27-14-20(40-10-8-33(36,37)9-11-40)17-41(27)29(42)13-19-12-24(34)26(15-25(19)35)39-31(44)23-18-46-28-5-3-2-4-22(23)28/h2-5,12,15-16,18,20,27H,6-11,13-14,17H2,1H3,(H,39,44)/t20-,27-/m0/s1
InChIKeyPXAHIKLCCXNCBX-DCFHFQCYSA-N
XLogP7.12
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.22
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate 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 methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate (CID 58985038) is methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc([C@@H]2C[C@H](N3CCC(F)(F)CC3)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)s1.
What is the InChIKey of methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is PXAHIKLCCXNCBX-DCFHFQCYSA-N. The full InChI is InChI=1S/C33H32ClF3N4O4S2/c1-45-30(43)7-6-21-16-38-32(47-21)27-14-20(40-10-8-33(36,37)9-11-40)17-41(27)29(42)13-19-12-24(34)26(15-25(19)35)39-31(44)23-18-46-28-5-3-2-4-22(23)28/h2-5,12,15-16,18,20,27H,6-11,13-14,17H2,1H3,(H,39,44)/t20-,27-/m0/s1.
What are the key properties of methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 705.22 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 58985038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).