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

C31H29FN4O3S — CID 155383951

IUPAC[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-1-yl)methanone
SMILESCS(=O)C1CN(C(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)C1
InChIInChI=1S/C31H29FN4O3S/c1-40(38)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)20-10-12-39-13-11-20/h2-9,14-16,20,25H,10-13,17-18H2,1H3,(H,33,34)
InChIKeyGZBDWPMDYJQSHB-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.41
Rot. Bonds5

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

[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-1-yl)methanone (PubChem CID 155383951) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-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-methylsulfinylazetidin-1-yl)methanone
PubChem CID155383951
Molecular FormulaC31H29FN4O3S
Molecular Weight556.66 g/mol
Exact Mass556.19
IUPAC Name[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-1-yl)methanone
SMILESCS(=O)C1CN(C(=O)c2ccc(-c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)cc2)C1
InChIInChI=1S/C31H29FN4O3S/c1-40(38)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)20-10-12-39-13-11-20/h2-9,14-16,20,25H,10-13,17-18H2,1H3,(H,33,34)
InChIKeyGZBDWPMDYJQSHB-UHFFFAOYSA-N
XLogP5.41
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylsulfinylazetidin-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-methylsulfinylazetidin-1-yl)methanone (CID 155383951) is [4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-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-methylsulfinylazetidin-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-methylsulfinylazetidin-1-yl)methanone is CS(=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-methylsulfinylazetidin-1-yl)methanone?
The InChIKey is GZBDWPMDYJQSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c1-40(38)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)20-10-12-39-13-11-20/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-methylsulfinylazetidin-1-yl)methanone?
[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-1-yl)methanone has a molecular weight of 556.66 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylsulfinylazetidin-1-yl)methanone is sourced from PubChem (CID 155383951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).