ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate

C28H26FN5O5S2 — CID 67003645

IUPACethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n2S(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C28H26FN5O5S2/c1-3-39-24(35)16-33-15-18(12-32-33)22-11-20-25(23-14-31-27(40-23)28(36)9-4-10-28)21(29)13-30-26(20)34(22)41(37,38)19-7-5-17(2)6-8-19/h5-8,11-15,36H,3-4,9-10,16H2,1-2H3
InChIKeySPNDDHIZTWMZEJ-UHFFFAOYSA-N
MW595.68 g/mol
LogP4.64
Rot. Bonds8

About ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate

ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate (PubChem CID 67003645) has the molecular formula C28H26FN5O5S2 and a molecular weight of 595.68 g/mol. Its IUPAC name is ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate
PubChem CID67003645
Molecular FormulaC28H26FN5O5S2
Molecular Weight595.68 g/mol
Exact Mass595.14
IUPAC Nameethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n2S(=O)(=O)c2ccc(C)cc2)cn1
InChIInChI=1S/C28H26FN5O5S2/c1-3-39-24(35)16-33-15-18(12-32-33)22-11-20-25(23-14-31-27(40-23)28(36)9-4-10-28)21(29)13-30-26(20)34(22)41(37,38)19-7-5-17(2)6-8-19/h5-8,11-15,36H,3-4,9-10,16H2,1-2H3
InChIKeySPNDDHIZTWMZEJ-UHFFFAOYSA-N
XLogP4.64
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate (CID 67003645) is ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n2S(=O)(=O)c2ccc(C)cc2)cn1.
What is the InChIKey of ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate?
The InChIKey is SPNDDHIZTWMZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O5S2/c1-3-39-24(35)16-33-15-18(12-32-33)22-11-20-25(23-14-31-27(40-23)28(36)9-4-10-28)21(29)13-30-26(20)34(22)41(37,38)19-7-5-17(2)6-8-19/h5-8,11-15,36H,3-4,9-10,16H2,1-2H3.
What are the key properties of ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate has a molecular weight of 595.68 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 67003645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).