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

C28H28FN5O5S2 — CID 141316711

IUPACethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc3cccnc3n2S(=O)(=O)C2(C)C=C(F)C(c3cnc(C4(O)CCC4)s3)=CC2)cn1
InChIInChI=1S/C28H28FN5O5S2/c1-3-39-24(35)17-33-16-19(14-32-33)22-12-18-6-4-11-30-25(18)34(22)41(37,38)27(2)10-7-20(21(29)13-27)23-15-31-26(40-23)28(36)8-5-9-28/h4,6-7,11-16,36H,3,5,8-10,17H2,1-2H3
InChIKeyHZYWKWGTMVRDPQ-UHFFFAOYSA-N
MW597.69 g/mol
LogP4.57
Rot. Bonds8

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

ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate (PubChem CID 141316711) has the molecular formula C28H28FN5O5S2 and a molecular weight of 597.69 g/mol. Its IUPAC name is ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate
PubChem CID141316711
Molecular FormulaC28H28FN5O5S2
Molecular Weight597.69 g/mol
Exact Mass597.15
IUPAC Nameethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cc3cccnc3n2S(=O)(=O)C2(C)C=C(F)C(c3cnc(C4(O)CCC4)s3)=CC2)cn1
InChIInChI=1S/C28H28FN5O5S2/c1-3-39-24(35)17-33-16-19(14-32-33)22-12-18-6-4-11-30-25(18)34(22)41(37,38)27(2)10-7-20(21(29)13-27)23-15-31-26(40-23)28(36)8-5-9-28/h4,6-7,11-16,36H,3,5,8-10,17H2,1-2H3
InChIKeyHZYWKWGTMVRDPQ-UHFFFAOYSA-N
XLogP4.57
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]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-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate (CID 141316711) is ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cc3cccnc3n2S(=O)(=O)C2(C)C=C(F)C(c3cnc(C4(O)CCC4)s3)=CC2)cn1.
What is the InChIKey of ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate?
The InChIKey is HZYWKWGTMVRDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5S2/c1-3-39-24(35)17-33-16-19(14-32-33)22-12-18-6-4-11-30-25(18)34(22)41(37,38)27(2)10-7-20(21(29)13-27)23-15-31-26(40-23)28(36)8-5-9-28/h4,6-7,11-16,36H,3,5,8-10,17H2,1-2H3.
What are the key properties of ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate?
ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate has a molecular weight of 597.69 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-[3-fluoro-4-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-2-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 141316711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).