5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid

C27H27F3N6O5 — CID 69083008

IUPAC5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1NC(=O)c1ccc(N2CC3(Cc4cccnc4)CCC2CN3C(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O3.C2HF3O2/c26-20-5-1-2-6-21(20)29-23(32)18-7-8-22(28-14-18)30-16-25(12-17-4-3-11-27-13-17)10-9-19(30)15-31(25)24(33)34;3-2(4,5)1(6)7/h1-8,11,13-14,19H,9-10,12,15-16,26H2,(H,29,32)(H,33,34);(H,6,7)
InChIKeyCARIVSHONVYCIQ-UHFFFAOYSA-N
MW572.54 g/mol
LogP3.89
Rot. Bonds5

About 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69083008) has the molecular formula C27H27F3N6O5 and a molecular weight of 572.54 g/mol. Its IUPAC name is 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69083008
Molecular FormulaC27H27F3N6O5
Molecular Weight572.54 g/mol
Exact Mass572.20
IUPAC Name5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1NC(=O)c1ccc(N2CC3(Cc4cccnc4)CCC2CN3C(=O)O)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O3.C2HF3O2/c26-20-5-1-2-6-21(20)29-23(32)18-7-8-22(28-14-18)30-16-25(12-17-4-3-11-27-13-17)10-9-19(30)15-31(25)24(33)34;3-2(4,5)1(6)7/h1-8,11,13-14,19H,9-10,12,15-16,26H2,(H,29,32)(H,33,34);(H,6,7)
InChIKeyCARIVSHONVYCIQ-UHFFFAOYSA-N
XLogP3.89
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69083008) is 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1ccccc1NC(=O)c1ccc(N2CC3(Cc4cccnc4)CCC2CN3C(=O)O)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CARIVSHONVYCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3.C2HF3O2/c26-20-5-1-2-6-21(20)29-23(32)18-7-8-22(28-14-18)30-16-25(12-17-4-3-11-27-13-17)10-9-19(30)15-31(25)24(33)34;3-2(4,5)1(6)7/h1-8,11,13-14,19H,9-10,12,15-16,26H2,(H,29,32)(H,33,34);(H,6,7).
What are the key properties of 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-1-(pyridin-3-ylmethyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69083008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).