1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C30H30FN3O6S2 — CID 141316781

IUPAC1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCOc1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)ccnc3n2S(=O)(=O)C2(C)C=C(F)C=CC2)cc(OC)c1OC
InChIInChI=1S/C30H30FN3O6S2/c1-29(9-5-7-19(31)16-29)42(36,37)34-22(18-13-23(38-2)26(40-4)24(14-18)39-3)15-21-20(8-12-32-27(21)34)25-17-33-28(41-25)30(35)10-6-11-30/h5,7-8,12-17,35H,6,9-11H2,1-4H3
InChIKeyYFAHHZFIORDEBI-UHFFFAOYSA-N
MW611.72 g/mol
LogP5.97
Rot. Bonds8

About 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 141316781) has the molecular formula C30H30FN3O6S2 and a molecular weight of 611.72 g/mol. Its IUPAC name is 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
PubChem CID141316781
Molecular FormulaC30H30FN3O6S2
Molecular Weight611.72 g/mol
Exact Mass611.16
IUPAC Name1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
SMILESCOc1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)ccnc3n2S(=O)(=O)C2(C)C=C(F)C=CC2)cc(OC)c1OC
InChIInChI=1S/C30H30FN3O6S2/c1-29(9-5-7-19(31)16-29)42(36,37)34-22(18-13-23(38-2)26(40-4)24(14-18)39-3)15-21-20(8-12-32-27(21)34)25-17-33-28(41-25)30(35)10-6-11-30/h5,7-8,12-17,35H,6,9-11H2,1-4H3
InChIKeyYFAHHZFIORDEBI-UHFFFAOYSA-N
XLogP5.97
TPSA112.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)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-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The IUPAC name of 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 141316781) is 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is COc1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)ccnc3n2S(=O)(=O)C2(C)C=C(F)C=CC2)cc(OC)c1OC.
What is the InChIKey of 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
The InChIKey is YFAHHZFIORDEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O6S2/c1-29(9-5-7-19(31)16-29)42(36,37)34-22(18-13-23(38-2)26(40-4)24(14-18)39-3)15-21-20(8-12-32-27(21)34)25-17-33-28(41-25)30(35)10-6-11-30/h5,7-8,12-17,35H,6,9-11H2,1-4H3.
What are the key properties of 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?
1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 611.72 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 141316781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).