2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)

C35H37F6N5O5 — CID 87362533

IUPAC2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH+]4CCCC5(CCC[NH+](Cc6ccccc6)C5)C4)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H35N5O.2C2HF3O2/c32-30(37)28-10-4-9-26-21-36(33-29(26)28)27-13-11-25(12-14-27)20-35-18-6-16-31(23-35)15-5-17-34(22-31)19-24-7-2-1-3-8-24;2*3-2(4,5)1(6)7/h1-4,7-14,21H,5-6,15-20,22-23H2,(H2,32,37);2*(H,6,7)
InChIKeySBGRZFSHHPTLNP-UHFFFAOYSA-N
MW721.70 g/mol
LogP0.77
Rot. Bonds6

About 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)

2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87362533) has the molecular formula C35H37F6N5O5 and a molecular weight of 721.70 g/mol. Its IUPAC name is 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)
PubChem CID87362533
Molecular FormulaC35H37F6N5O5
Molecular Weight721.70 g/mol
Exact Mass721.27
IUPAC Name2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH+]4CCCC5(CCC[NH+](Cc6ccccc6)C5)C4)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H35N5O.2C2HF3O2/c32-30(37)28-10-4-9-26-21-36(33-29(26)28)27-13-11-25(12-14-27)20-35-18-6-16-31(23-35)15-5-17-34(22-31)19-24-7-2-1-3-8-24;2*3-2(4,5)1(6)7/h1-4,7-14,21H,5-6,15-20,22-23H2,(H2,32,37);2*(H,6,7)
InChIKeySBGRZFSHHPTLNP-UHFFFAOYSA-N
XLogP0.77
TPSA150.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.70
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87362533) is 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) is NC(=O)c1cccc2cn(-c3ccc(C[NH+]4CCCC5(CCC[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-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is SBGRZFSHHPTLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O.2C2HF3O2/c32-30(37)28-10-4-9-26-21-36(33-29(26)28)27-13-11-25(12-14-27)20-35-18-6-16-31(23-35)15-5-17-34(22-31)19-24-7-2-1-3-8-24;2*3-2(4,5)1(6)7/h1-4,7-14,21H,5-6,15-20,22-23H2,(H2,32,37);2*(H,6,7).
What are the key properties of 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate)?
2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 721.70 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8-benzyl-2,8-diazoniaspiro[5.5]undecan-2-yl)methyl]phenyl]indazole-7-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87362533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).