2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide

C32H30FN7O4 — CID 168872387

IUPAC2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide
SMILESNC(=O)c1cccc2cn(-c3ccc(N4CCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3)nc12
InChIInChI=1S/C32H30FN7O4/c33-26-15-25-20(17-39(32(25)44)27-8-9-28(41)35-31(27)43)14-21(26)16-37-10-12-38(13-11-37)22-4-6-23(7-5-22)40-18-19-2-1-3-24(30(34)42)29(19)36-40/h1-7,14-15,18,27H,8-13,16-17H2,(H2,34,42)(H,35,41,43)
InChIKeyYAXVJZXRXHOHLJ-UHFFFAOYSA-N
MW595.64 g/mol
LogP2.35
Rot. Bonds6

About 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide

2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide (PubChem CID 168872387) has the molecular formula C32H30FN7O4 and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide
PubChem CID168872387
Molecular FormulaC32H30FN7O4
Molecular Weight595.64 g/mol
Exact Mass595.23
IUPAC Name2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide
SMILESNC(=O)c1cccc2cn(-c3ccc(N4CCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3)nc12
InChIInChI=1S/C32H30FN7O4/c33-26-15-25-20(17-39(32(25)44)27-8-9-28(41)35-31(27)43)14-21(26)16-37-10-12-38(13-11-37)22-4-6-23(7-5-22)40-18-19-2-1-3-24(30(34)42)29(19)36-40/h1-7,14-15,18,27H,8-13,16-17H2,(H2,34,42)(H,35,41,43)
InChIKeyYAXVJZXRXHOHLJ-UHFFFAOYSA-N
XLogP2.35
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide with MolForge

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Related Compounds

2-[4-[(3S)-1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 168872195
2-[4-[[4-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
CID 171724536
3-[6-[[4-[bis(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829035
3-[6-[4-(1-benzofuran-7-ylmethyl)piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310196
3-[5-fluoro-6-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310350
3-[6-[4-[(2-ethynylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309728
3-[6-[4-[(3-amino-4-pyridinyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310506
N-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3-hydroxybenzamide
CID 177262491
3-[7-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740428
3-[5-fluoro-6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310239
3-[6-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871125
3-[5-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723188

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide?
The IUPAC name of 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide (CID 168872387) is 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide?
The canonical SMILES for 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide is NC(=O)c1cccc2cn(-c3ccc(N4CCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)cc3)nc12.
What is the InChIKey of 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide?
The InChIKey is YAXVJZXRXHOHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O4/c33-26-15-25-20(17-39(32(25)44)27-8-9-28(41)35-31(27)43)14-21(26)16-37-10-12-38(13-11-37)22-4-6-23(7-5-22)40-18-19-2-1-3-24(30(34)42)29(19)36-40/h1-7,14-15,18,27H,8-13,16-17H2,(H2,34,42)(H,35,41,43).
What are the key properties of 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide?
2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide has a molecular weight of 595.64 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 168872387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).