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

C32H27F3N4O3S2 — CID 121461634

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

ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 121461634) has the molecular formula C32H27F3N4O3S2 and a molecular weight of 636.72 g/mol. Its IUPAC name is ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 121461634
• Molecular Formula: C32H27F3N4O3S2
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.15
• IUPAC Name: ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(-n2nc(CC3CC3)c(Cc3ccc(S(N)=O)c(F)c3)c2-c2ccc(F)c(-c3cccc(F)c3)c2)n1
• InChI: InChI=1S/C32H27F3N4O3S2/c1-2-42-31(40)28-17-43-32(37-28)39-30(21-9-10-25(34)23(16-21)20-4-3-5-22(33)15-20)24(27(38-39)14-18-6-7-18)12-19-8-11-29(44(36)41)26(35)13-19/h3-5,8-11,13,15-18H,2,6-7,12,14,36H2,1H3
• InChIKey: HZUBFHCMRZCJHQ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 100.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 121461634) is ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(CC3CC3)c(Cc3ccc(S(N)=O)c(F)c3)c2-c2ccc(F)c(-c3cccc(F)c3)c2)n1.

What is the InChIKey of ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is HZUBFHCMRZCJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O3S2/c1-2-42-31(40)28-17-43-32(37-28)39-30(21-9-10-25(34)23(16-21)20-4-3-5-22(33)15-20)24(27(38-39)14-18-6-7-18)12-19-8-11-29(44(36)41)26(35)13-19/h3-5,8-11,13,15-18H,2,6-7,12,14,36H2,1H3.

What are the key properties of ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?

ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 636.72 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(cyclopropylmethyl)-5-[4-fluoro-3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 121461634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).