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

C32H32FN5O3 — CID 155317887

IUPAC4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-3-yl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NC3CCCNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H32FN5O3/c1-32(2,18-41-3)29-28(19-6-8-20(9-7-19)30(39)36-25-5-4-14-34-31(25)40)24-16-26-21(17-35-37-26)15-27(24)38(29)23-12-10-22(33)11-13-23/h6-13,15-17,25H,4-5,14,18H2,1-3H3,(H,34,40)(H,35,37)(H,36,39)
InChIKeyYGWHJHOISIIQGZ-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.25
Rot. Bonds7

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

4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-3-yl)benzamide (PubChem CID 155317887) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 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-(2-oxopiperidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-3-yl)benzamide
PubChem CID155317887
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Name4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-3-yl)benzamide
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)NC3CCCNC3=O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C32H32FN5O3/c1-32(2,18-41-3)29-28(19-6-8-20(9-7-19)30(39)36-25-5-4-14-34-31(25)40)24-16-26-21(17-35-37-26)15-27(24)38(29)23-12-10-22(33)11-13-23/h6-13,15-17,25H,4-5,14,18H2,1-3H3,(H,34,40)(H,35,37)(H,36,39)
InChIKeyYGWHJHOISIIQGZ-UHFFFAOYSA-N
XLogP5.25
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-3-yl)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-(2-oxopiperidin-3-yl)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-(2-oxopiperidin-3-yl)benzamide (CID 155317887) is 4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-3-yl)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-(2-oxopiperidin-3-yl)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-(2-oxopiperidin-3-yl)benzamide is COCC(C)(C)c1c(-c2ccc(C(=O)NC3CCCNC3=O)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-(2-oxopiperidin-3-yl)benzamide?
The InChIKey is YGWHJHOISIIQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O3/c1-32(2,18-41-3)29-28(19-6-8-20(9-7-19)30(39)36-25-5-4-14-34-31(25)40)24-16-26-21(17-35-37-26)15-27(24)38(29)23-12-10-22(33)11-13-23/h6-13,15-17,25H,4-5,14,18H2,1-3H3,(H,34,40)(H,35,37)(H,36,39).
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-(2-oxopiperidin-3-yl)benzamide?
4-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-(2-oxopiperidin-3-yl)benzamide has a molecular weight of 553.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2-oxopiperidin-3-yl)benzamide is sourced from PubChem (CID 155317887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).