4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide

C32H33FN4O4S — CID 155317828

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NC3CC(S(C)(=O)=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H33FN4O4S/c1-32(2,18-41-3)30-29(19-5-7-20(8-6-19)31(38)35-23-14-25(15-23)42(4,39)40)26-16-27-21(17-34-36-27)13-28(26)37(30)24-11-9-22(33)10-12-24/h5-13,16-17,23,25H,14-15,18H2,1-4H3,(H,34,36)(H,35,38)
InChIKeyCQVCVDAPJRVXGH-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.54
Rot. Bonds8

About 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide (PubChem CID 155317828) has the molecular formula C32H33FN4O4S and a molecular weight of 588.71 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]-N-(3-methylsulfonylcyclobutyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide
PubChem CID155317828
Molecular FormulaC32H33FN4O4S
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NC3CC(S(C)(=O)=O)C3)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H33FN4O4S/c1-32(2,18-41-3)30-29(19-5-7-20(8-6-19)31(38)35-23-14-25(15-23)42(4,39)40)26-16-27-21(17-34-36-27)13-28(26)37(30)24-11-9-22(33)10-12-24/h5-13,16-17,23,25H,14-15,18H2,1-4H3,(H,34,36)(H,35,38)
InChIKeyCQVCVDAPJRVXGH-UHFFFAOYSA-N
XLogP5.54
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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]-N-(3-methylsulfonylcyclobutyl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide (CID 155317828) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide.
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]-N-(3-methylsulfonylcyclobutyl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NC3CC(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]-N-(3-methylsulfonylcyclobutyl)benzamide?
The InChIKey is CQVCVDAPJRVXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4S/c1-32(2,18-41-3)30-29(19-5-7-20(8-6-19)31(38)35-23-14-25(15-23)42(4,39)40)26-16-27-21(17-34-36-27)13-28(26)37(30)24-11-9-22(33)10-12-24/h5-13,16-17,23,25H,14-15,18H2,1-4H3,(H,34,36)(H,35,38).
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]-N-(3-methylsulfonylcyclobutyl)benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(3-methylsulfonylcyclobutyl)benzamide has a molecular weight of 588.71 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 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]-N-(3-methylsulfonylcyclobutyl)benzamide is sourced from PubChem (CID 155317828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).