[4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)

C23H23F6N5O5 — CID 121347333

IUPAC[4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CC[NH2+]C4)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H21N5O.2C2HF3O2/c20-19(25)17-3-1-2-14-12-24(23-18(14)17)16-6-4-13(5-7-16)10-22-15-8-9-21-11-15;2*3-2(4,5)1(6)7/h1-7,12,15,21-22H,8-11H2,(H2,20,25);2*(H,6,7)
InChIKeyQPRAWBNPNZBNJW-UHFFFAOYSA-N
MW563.46 g/mol
LogP-1.88
Rot. Bonds5

About [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)

[4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 121347333) has the molecular formula C23H23F6N5O5 and a molecular weight of 563.46 g/mol. Its IUPAC name is [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name[4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)
PubChem CID121347333
Molecular FormulaC23H23F6N5O5
Molecular Weight563.46 g/mol
Exact Mass563.16
IUPAC Name[4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CC[NH2+]C4)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H21N5O.2C2HF3O2/c20-19(25)17-3-1-2-14-12-24(23-18(14)17)16-6-4-13(5-7-16)10-22-15-8-9-21-11-15;2*3-2(4,5)1(6)7/h1-7,12,15,21-22H,8-11H2,(H2,20,25);2*(H,6,7)
InChIKeyQPRAWBNPNZBNJW-UHFFFAOYSA-N
XLogP-1.88
TPSA174.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate) (CID 121347333) is [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate) is NC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CC[NH2+]C4)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is QPRAWBNPNZBNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.2C2HF3O2/c20-19(25)17-3-1-2-14-12-24(23-18(14)17)16-6-4-13(5-7-16)10-22-15-8-9-21-11-15;2*3-2(4,5)1(6)7/h1-7,12,15,21-22H,8-11H2,(H2,20,25);2*(H,6,7).
What are the key properties of [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate)?
[4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 563.46 g/mol, XLogP of -1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-carbamoylindazol-2-yl)phenyl]methyl-pyrrolidin-1-ium-3-ylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 121347333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).