1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C30H28FN5O4S3 — CID 67003885

IUPAC1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnc(C45CCN(CCO4)C5)s3)cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc32)cc1
InChIInChI=1S/C30H28FN5O4S3/c1-18-3-5-19(6-4-18)43(38,39)36-22(23-15-34-28(41-23)30-9-10-35(17-30)11-12-40-30)13-20-25(21(31)14-32-26(20)36)24-16-33-27(42-24)29(37)7-2-8-29/h3-6,13-16,37H,2,7-12,17H2,1H3
InChIKeyWHDMRGZABPPISA-UHFFFAOYSA-N
MW637.78 g/mol
LogP5.27
Rot. Bonds6

About 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67003885) has the molecular formula C30H28FN5O4S3 and a molecular weight of 637.78 g/mol. Its IUPAC name is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID67003885
Molecular FormulaC30H28FN5O4S3
Molecular Weight637.78 g/mol
Exact Mass637.13
IUPAC Name1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnc(C45CCN(CCO4)C5)s3)cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc32)cc1
InChIInChI=1S/C30H28FN5O4S3/c1-18-3-5-19(6-4-18)43(38,39)36-22(23-15-34-28(41-23)30-9-10-35(17-30)11-12-40-30)13-20-25(21(31)14-32-26(20)36)24-16-33-27(42-24)29(37)7-2-8-29/h3-6,13-16,37H,2,7-12,17H2,1H3
InChIKeyWHDMRGZABPPISA-UHFFFAOYSA-N
XLogP5.27
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67003885) is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3cnc(C45CCN(CCO4)C5)s3)cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc32)cc1.
What is the InChIKey of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is WHDMRGZABPPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O4S3/c1-18-3-5-19(6-4-18)43(38,39)36-22(23-15-34-28(41-23)30-9-10-35(17-30)11-12-40-30)13-20-25(21(31)14-32-26(20)36)24-16-33-27(42-24)29(37)7-2-8-29/h3-6,13-16,37H,2,7-12,17H2,1H3.
What are the key properties of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 637.78 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-[2-(4-oxa-1-azabicyclo[3.2.1]octan-5-yl)-1,3-thiazol-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67003885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).