2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)

C33H33F6N5O5 — CID 87362246

IUPAC2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH+]4CCC5(CC[NH+](Cc6ccccc6)C5)C4)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H31N5O.2C2HF3O2/c30-28(35)26-8-4-7-24-19-34(31-27(24)26)25-11-9-23(10-12-25)18-33-16-14-29(21-33)13-15-32(20-29)17-22-5-2-1-3-6-22;2*3-2(4,5)1(6)7/h1-12,19H,13-18,20-21H2,(H2,30,35);2*(H,6,7)
InChIKeyONTWITBDEPFDLK-UHFFFAOYSA-N
MW693.65 g/mol
LogP-0.01
Rot. Bonds6

About 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)

2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87362246) has the molecular formula C33H33F6N5O5 and a molecular weight of 693.65 g/mol. Its IUPAC name is 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87362246
Molecular FormulaC33H33F6N5O5
Molecular Weight693.65 g/mol
Exact Mass693.24
IUPAC Name2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH+]4CCC5(CC[NH+](Cc6ccccc6)C5)C4)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H31N5O.2C2HF3O2/c30-28(35)26-8-4-7-24-19-34(31-27(24)26)25-11-9-23(10-12-25)18-33-16-14-29(21-33)13-15-32(20-29)17-22-5-2-1-3-6-22;2*3-2(4,5)1(6)7/h1-12,19H,13-18,20-21H2,(H2,30,35);2*(H,6,7)
InChIKeyONTWITBDEPFDLK-UHFFFAOYSA-N
XLogP-0.01
TPSA150.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.65
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Niraparib
CID 24958200
2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
CID 24958198
c-Niraparib
CID 124081212
(R)-2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
CID 24958199
2-(4-(pyrrolidin-2-yl)phenyl)-2H-indazole-7-carboxamide
CID 44549378
2-(4-(piperidin-4-yl)phenyl)-2H-indazole-7-carboxamide
CID 44549379
2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 44549647
2-[4-(Pyrrolidin-1-ylmethyl)phenyl]-2H-indazole-7-carboxamide
CID 44549648
2-(4-(piperidin-1-ylmethyl)phenyl)-2H-indazole-7-carboxamide
CID 44549649
2-{4-[(4-Methylpiperazin-1-yl)methyl]phenyl}-2H-indazole-7-carboxamide
CID 44549651
2-(4-(((2-(dimethylamino)ethyl)(methyl)amino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 44549774
2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide
CID 44549775

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87362246) is 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) is NC(=O)c1cccc2cn(-c3ccc(C[NH+]4CCC5(CC[NH+](Cc6ccccc6)C5)C4)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is ONTWITBDEPFDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O.2C2HF3O2/c30-28(35)26-8-4-7-24-19-34(31-27(24)26)25-11-9-23(10-12-25)18-33-16-14-29(21-33)13-15-32(20-29)17-22-5-2-1-3-6-22;2*3-2(4,5)1(6)7/h1-12,19H,13-18,20-21H2,(H2,30,35);2*(H,6,7).
What are the key properties of 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)?
2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 693.65 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-benzyl-2,7-diazoniaspiro[4.4]nonan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87362246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).