ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate

C33H28F3N3O4S2 — CID 156568250

IUPACethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)c(-c4cccc(F)c4)c3)c(Cc3ccc(S(C)(=O)=O)c(F)c3)c2CC2CC2)n1
InChIInChI=1S/C33H28F3N3O4S2/c1-3-43-32(40)28-18-44-33(37-28)39-29(15-19-7-8-19)25(13-20-9-12-30(27(36)14-20)45(2,41)42)31(38-39)22-10-11-26(35)24(17-22)21-5-4-6-23(34)16-21/h4-6,9-12,14,16-19H,3,7-8,13,15H2,1-2H3
InChIKeyWMYAUKKGPTWVOC-UHFFFAOYSA-N
MW651.73 g/mol
LogP7.20
Rot. Bonds10

About ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 156568250) has the molecular formula C33H28F3N3O4S2 and a molecular weight of 651.73 g/mol. Its IUPAC name is ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID156568250
Molecular FormulaC33H28F3N3O4S2
Molecular Weight651.73 g/mol
Exact Mass651.15
IUPAC Nameethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)c(-c4cccc(F)c4)c3)c(Cc3ccc(S(C)(=O)=O)c(F)c3)c2CC2CC2)n1
InChIInChI=1S/C33H28F3N3O4S2/c1-3-43-32(40)28-18-44-33(37-28)39-29(15-19-7-8-19)25(13-20-9-12-30(27(36)14-20)45(2,41)42)31(38-39)22-10-11-26(35)24(17-22)21-5-4-6-23(34)16-21/h4-6,9-12,14,16-19H,3,7-8,13,15H2,1-2H3
InChIKeyWMYAUKKGPTWVOC-UHFFFAOYSA-N
XLogP7.20
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 156568250) is ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3ccc(F)c(-c4cccc(F)c4)c3)c(Cc3ccc(S(C)(=O)=O)c(F)c3)c2CC2CC2)n1.
What is the InChIKey of ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is WMYAUKKGPTWVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O4S2/c1-3-43-32(40)28-18-44-33(37-28)39-29(15-19-7-8-19)25(13-20-9-12-30(27(36)14-20)45(2,41)42)31(38-39)22-10-11-26(35)24(17-22)21-5-4-6-23(34)16-21/h4-6,9-12,14,16-19H,3,7-8,13,15H2,1-2H3.
What are the key properties of ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 651.73 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-methylsulfonylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156568250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).