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

C31H31FN4O4S — CID 155317982

IUPAC[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CC(S(C)(=O)=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H31FN4O4S/c1-31(2,18-40-3)29-28(19-5-7-20(8-6-19)30(37)35-16-24(17-35)41(4,38)39)25-14-26-21(15-33-34-26)13-27(25)36(29)23-11-9-22(32)10-12-23/h5-15,24H,16-18H2,1-4H3,(H,33,34)
InChIKeyVHQWRRHCZAKDAL-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.11
Rot. Bonds7

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

[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone (PubChem CID 155317982) has the molecular formula C31H31FN4O4S and a molecular weight of 574.68 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
PubChem CID155317982
Molecular FormulaC31H31FN4O4S
Molecular Weight574.68 g/mol
Exact Mass574.21
IUPAC Name[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)N3CC(S(C)(=O)=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C31H31FN4O4S/c1-31(2,18-40-3)29-28(19-5-7-20(8-6-19)30(37)35-16-24(17-35)41(4,38)39)25-14-26-21(15-33-34-26)13-27(25)36(29)23-11-9-22(32)10-12-23/h5-15,24H,16-18H2,1-4H3,(H,33,34)
InChIKeyVHQWRRHCZAKDAL-UHFFFAOYSA-N
XLogP5.11
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone (CID 155317982) is [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-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-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone is COCC(C)(C)c1c(-c2ccc(C(=O)N3CC(S(C)(=O)=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone?
The InChIKey is VHQWRRHCZAKDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4S/c1-31(2,18-40-3)29-28(19-5-7-20(8-6-19)30(37)35-16-24(17-35)41(4,38)39)25-14-26-21(15-33-34-26)13-27(25)36(29)23-11-9-22(32)10-12-23/h5-15,24H,16-18H2,1-4H3,(H,33,34).
What are the key properties of [4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone?
[4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone has a molecular weight of 574.68 g/mol, XLogP of 5.11, 7 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-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone is sourced from PubChem (CID 155317982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).