methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate

C33H27F2N3O4S — CID 155318325

IUPACmethyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccc(C)cc5)c4cc23)cc1F
InChIInChI=1S/C33H27F2N3O4S/c1-19(2)32-31(21-7-14-26(28(35)15-21)33(39)42-4)27-17-29-22(16-30(27)37(32)24-10-8-23(34)9-11-24)18-36-38(29)43(40,41)25-12-5-20(3)6-13-25/h5-19H,1-4H3
InChIKeyKZNSFOGGUUWWIK-UHFFFAOYSA-N
MW599.66 g/mol
LogP7.38
Rot. Bonds6

About methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate

methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155318325) has the molecular formula C33H27F2N3O4S and a molecular weight of 599.66 g/mol. Its IUPAC name is methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate
PubChem CID155318325
Molecular FormulaC33H27F2N3O4S
Molecular Weight599.66 g/mol
Exact Mass599.17
IUPAC Namemethyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccc(C)cc5)c4cc23)cc1F
InChIInChI=1S/C33H27F2N3O4S/c1-19(2)32-31(21-7-14-26(28(35)15-21)33(39)42-4)27-17-29-22(16-30(27)37(32)24-10-8-23(34)9-11-24)18-36-38(29)43(40,41)25-12-5-20(3)6-13-25/h5-19H,1-4H3
InChIKeyKZNSFOGGUUWWIK-UHFFFAOYSA-N
XLogP7.38
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155318325) is methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate is COC(=O)c1ccc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccc(C)cc5)c4cc23)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate?
The InChIKey is KZNSFOGGUUWWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O4S/c1-19(2)32-31(21-7-14-26(28(35)15-21)33(39)42-4)27-17-29-22(16-30(27)37(32)24-10-8-23(34)9-11-24)18-36-38(29)43(40,41)25-12-5-20(3)6-13-25/h5-19H,1-4H3.
What are the key properties of methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate?
methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 599.66 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155318325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).