[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone

C31H29FN4O4S — CID 155285215

IUPAC[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
SMILESCS(=O)(=O)C1CN(C(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)C1
InChIInChI=1S/C31H29FN4O4S/c1-41(38,39)25-17-35(18-25)31(37)21-4-2-19(3-5-21)29-26-15-27-22(16-33-34-27)14-28(26)36(24-8-6-23(32)7-9-24)30(29)20-10-12-40-13-11-20/h2-9,14-16,20,25H,10-13,17-18H2,1H3,(H,33,34)
InChIKeyYVGTVFUFWNNBMY-UHFFFAOYSA-N
MW572.66 g/mol
LogP5.08
Rot. Bonds5

About [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone

[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone (PubChem CID 155285215) has the molecular formula C31H29FN4O4S and a molecular weight of 572.66 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
PubChem CID155285215
Molecular FormulaC31H29FN4O4S
Molecular Weight572.66 g/mol
Exact Mass572.19
IUPAC Name[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
SMILESCS(=O)(=O)C1CN(C(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)C1
InChIInChI=1S/C31H29FN4O4S/c1-41(38,39)25-17-35(18-25)31(37)21-4-2-19(3-5-21)29-26-15-27-22(16-33-34-27)14-28(26)36(24-8-6-23(32)7-9-24)30(29)20-10-12-40-13-11-20/h2-9,14-16,20,25H,10-13,17-18H2,1H3,(H,33,34)
InChIKeyYVGTVFUFWNNBMY-UHFFFAOYSA-N
XLogP5.08
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone (CID 155285215) is [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone is CS(=O)(=O)C1CN(C(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)C1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone?
The InChIKey is YVGTVFUFWNNBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4S/c1-41(38,39)25-17-35(18-25)31(37)21-4-2-19(3-5-21)29-26-15-27-22(16-33-34-27)14-28(26)36(24-8-6-23(32)7-9-24)30(29)20-10-12-40-13-11-20/h2-9,14-16,20,25H,10-13,17-18H2,1H3,(H,33,34).
What are the key properties of [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone?
[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone has a molecular weight of 572.66 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone is sourced from PubChem (CID 155285215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).