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

C32H30F2N4O3S2 — CID 139318927

IUPACethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)c(C#CC4CCCC4)c3)c(Cc3ccc(S(N)=O)c(F)c3)c2C2CC2)n1
InChIInChI=1S/C32H30F2N4O3S2/c1-2-41-31(39)27-18-42-32(36-27)38-30(21-10-11-21)24(15-20-8-14-28(43(35)40)26(34)16-20)29(37-38)23-12-13-25(33)22(17-23)9-7-19-5-3-4-6-19/h8,12-14,16-19,21H,2-6,10-11,15,35H2,1H3
InChIKeyYLNGMHSCGYDNKO-UHFFFAOYSA-N
MW620.75 g/mol
LogP6.44
Rot. Bonds8

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

ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 139318927) has the molecular formula C32H30F2N4O3S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
PubChem CID139318927
Molecular FormulaC32H30F2N4O3S2
Molecular Weight620.75 g/mol
Exact Mass620.17
IUPAC Nameethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-n2nc(-c3ccc(F)c(C#CC4CCCC4)c3)c(Cc3ccc(S(N)=O)c(F)c3)c2C2CC2)n1
InChIInChI=1S/C32H30F2N4O3S2/c1-2-41-31(39)27-18-42-32(36-27)38-30(21-10-11-21)24(15-20-8-14-28(43(35)40)26(34)16-20)29(37-38)23-12-13-25(33)22(17-23)9-7-19-5-3-4-6-19/h8,12-14,16-19,21H,2-6,10-11,15,35H2,1H3
InChIKeyYLNGMHSCGYDNKO-UHFFFAOYSA-N
XLogP6.44
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate (CID 139318927) is ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-n2nc(-c3ccc(F)c(C#CC4CCCC4)c3)c(Cc3ccc(S(N)=O)c(F)c3)c2C2CC2)n1.
What is the InChIKey of ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is YLNGMHSCGYDNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O3S2/c1-2-41-31(39)27-18-42-32(36-27)38-30(21-10-11-21)24(15-20-8-14-28(43(35)40)26(34)16-20)29(37-38)23-12-13-25(33)22(17-23)9-7-19-5-3-4-6-19/h8,12-14,16-19,21H,2-6,10-11,15,35H2,1H3.
What are the key properties of ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 620.75 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(2-cyclopentylethynyl)-4-fluorophenyl]-5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139318927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).