1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)

C26H27F6N5O5 — CID 87362105

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CCC5C[NH2+]CC54)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H25N5O.2C2HF3O2/c23-22(28)18-3-1-2-16-13-27(26-21(16)18)17-7-4-14(5-8-17)10-25-20-9-6-15-11-24-12-19(15)20;2*3-2(4,5)1(6)7/h1-5,7-8,13,15,19-20,24-25H,6,9-12H2,(H2,23,28);2*(H,6,7)
InChIKeyUCEVTMYDSFWBBW-UHFFFAOYSA-N
MW603.52 g/mol
LogP-1.24
Rot. Bonds5

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate) (PubChem CID 87362105) has the molecular formula C26H27F6N5O5 and a molecular weight of 603.52 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)
PubChem CID87362105
Molecular FormulaC26H27F6N5O5
Molecular Weight603.52 g/mol
Exact Mass603.19
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)
SMILESNC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CCC5C[NH2+]CC54)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H25N5O.2C2HF3O2/c23-22(28)18-3-1-2-16-13-27(26-21(16)18)17-7-4-14(5-8-17)10-25-20-9-6-15-11-24-12-19(15)20;2*3-2(4,5)1(6)7/h1-5,7-8,13,15,19-20,24-25H,6,9-12H2,(H2,23,28);2*(H,6,7)
InChIKeyUCEVTMYDSFWBBW-UHFFFAOYSA-N
XLogP-1.24
TPSA174.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate) (CID 87362105) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate) is NC(=O)c1cccc2cn(-c3ccc(C[NH2+]C4CCC5C[NH2+]CC54)cc3)nc12.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)?
The InChIKey is UCEVTMYDSFWBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.2C2HF3O2/c23-22(28)18-3-1-2-16-13-27(26-21(16)18)17-7-4-14(5-8-17)10-25-20-9-6-15-11-24-12-19(15)20;2*3-2(4,5)1(6)7/h1-5,7-8,13,15,19-20,24-25H,6,9-12H2,(H2,23,28);2*(H,6,7).
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate)?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 603.52 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-2-ium-4-yl-[[4-(7-carbamoylindazol-2-yl)phenyl]methyl]azanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87362105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).