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

C33H29FN6O5 — CID 168872195

IUPAC2-[4-[(3S)-1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-3-yl]phenyl]indazole-7-carboxamide
SMILESNC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc3)nc12
InChIInChI=1S/C33H29FN6O5/c34-26-14-25-24(32(44)40(33(25)45)27-10-11-28(41)36-31(27)43)13-21(26)16-38-12-2-4-19(15-38)18-6-8-22(9-7-18)39-17-20-3-1-5-23(30(35)42)29(20)37-39/h1,3,5-9,13-14,17,19,27H,2,4,10-12,15-16H2,(H2,35,42)(H,36,41,43)/t19-,27?/m1/s1
InChIKeyCXOJCDFKEZSAPF-FOEZPWHWSA-N
MW608.63 g/mol
LogP3.04
Rot. Bonds6

About 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

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 (PubChem CID 168872195) has the molecular formula C33H29FN6O5 and a molecular weight of 608.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[(3S)-1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-3-yl]phenyl]indazole-7-carboxamide
PubChem CID168872195
Molecular FormulaC33H29FN6O5
Molecular Weight608.63 g/mol
Exact Mass608.22
IUPAC Name2-[4-[(3S)-1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-3-yl]phenyl]indazole-7-carboxamide
SMILESNC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc3)nc12
InChIInChI=1S/C33H29FN6O5/c34-26-14-25-24(32(44)40(33(25)45)27-10-11-28(41)36-31(27)43)13-21(26)16-38-12-2-4-19(15-38)18-6-8-22(9-7-18)39-17-20-3-1-5-23(30(35)42)29(20)37-39/h1,3,5-9,13-14,17,19,27H,2,4,10-12,15-16H2,(H2,35,42)(H,36,41,43)/t19-,27?/m1/s1
InChIKeyCXOJCDFKEZSAPF-FOEZPWHWSA-N
XLogP3.04
TPSA147.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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
2-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 164717184
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]indazole-7-carboxamide
CID 164946917
CID 161313460
CID 161313460
2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
CID 170171391
tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 163488328
2-[4-(2,2-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588339
2-[4-(2-deuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588459
ethane;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 176571066
2-[4-(5,5-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588348
2-[4-[[(1-benzylpiperidin-3-yl)amino]methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928974
2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 123137800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCN(Cc5cc6c(cc5F)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)cc3)nc12.
What is the InChIKey of 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?
The InChIKey is CXOJCDFKEZSAPF-FOEZPWHWSA-N. The full InChI is InChI=1S/C33H29FN6O5/c34-26-14-25-24(32(44)40(33(25)45)27-10-11-28(41)36-31(27)43)13-21(26)16-38-12-2-4-19(15-38)18-6-8-22(9-7-18)39-17-20-3-1-5-23(30(35)42)29(20)37-39/h1,3,5-9,13-14,17,19,27H,2,4,10-12,15-16H2,(H2,35,42)(H,36,41,43)/t19-,27?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 608.63 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168872195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).